methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate

C119H148N18O21S7 — CID 157332141

IUPACmethyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCc1nnc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)OC)s1.COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1
InChIInChI=1S/C19H25N3O3.C18H23N3O3.C18H22N2O3S.2C17H20N2O3S.C15H20N4O3S2.C15H18N2O3S2/c1-12-7-9-13(10-8-12)20-18(24)21-14-11-15(19(2,3)4)22(5)16(14)17(23)25-6;1-11-6-8-12(9-7-11)19-17(23)20-13-10-14(18(2,3)4)21-15(13)16(22)24-5;1-11-6-8-12(9-7-11)19-17(22)20-15-13(16(21)23-5)10-14(24-15)18(2,3)4;1-10(2)14-9-13(16(20)22-4)15(23-14)19-17(21)18-12-7-5-11(3)6-8-12;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11;1-6-10-18-19-14(24-10)17-13(21)16-11-8(12(20)22-5)7-9(23-11)15(2,3)4;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12/h7-11H,1-6H3,(H2,20,21,24);6-10,21H,1-5H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);2*5-10H,1-4H3,(H2,18,19,21);7H,6H2,1-5H3,(H2,16,17,19,21);5-8H,1-4H3,(H2,16,17,19)
InChIKeyBFKJDYUUJWSUBK-UHFFFAOYSA-N
MW2391.07 g/mol
LogP30.55
Rot. Bonds24

About methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate

methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 157332141) has the molecular formula C119H148N18O21S7 and a molecular weight of 2391.07 g/mol. Its IUPAC name is methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID157332141
Molecular FormulaC119H148N18O21S7
Molecular Weight2391.07 g/mol
Exact Mass2388.91
IUPAC Namemethyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCc1nnc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)OC)s1.COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1
InChIInChI=1S/C19H25N3O3.C18H23N3O3.C18H22N2O3S.2C17H20N2O3S.C15H20N4O3S2.C15H18N2O3S2/c1-12-7-9-13(10-8-12)20-18(24)21-14-11-15(19(2,3)4)22(5)16(14)17(23)25-6;1-11-6-8-12(9-7-11)19-17(23)20-13-10-14(18(2,3)4)21-15(13)16(22)24-5;1-11-6-8-12(9-7-11)19-17(22)20-15-13(16(21)23-5)10-14(24-15)18(2,3)4;1-10(2)14-9-13(16(20)22-4)15(23-14)19-17(21)18-12-7-5-11(3)6-8-12;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11;1-6-10-18-19-14(24-10)17-13(21)16-11-8(12(20)22-5)7-9(23-11)15(2,3)4;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12/h7-11H,1-6H3,(H2,20,21,24);6-10,21H,1-5H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);2*5-10H,1-4H3,(H2,18,19,21);7H,6H2,1-5H3,(H2,16,17,19,21);5-8H,1-4H3,(H2,16,17,19)
InChIKeyBFKJDYUUJWSUBK-UHFFFAOYSA-N
XLogP30.55
TPSA518.51 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002391.07
LogP ≤ 530.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate (CID 157332141) is methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate is CCc1nnc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)OC)s1.COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1.
What is the InChIKey of methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is BFKJDYUUJWSUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C18H23N3O3.C18H22N2O3S.2C17H20N2O3S.C15H20N4O3S2.C15H18N2O3S2/c1-12-7-9-13(10-8-12)20-18(24)21-14-11-15(19(2,3)4)22(5)16(14)17(23)25-6;1-11-6-8-12(9-7-11)19-17(23)20-13-10-14(18(2,3)4)21-15(13)16(22)24-5;1-11-6-8-12(9-7-11)19-17(22)20-15-13(16(21)23-5)10-14(24-15)18(2,3)4;1-10(2)14-9-13(16(20)22-4)15(23-14)19-17(21)18-12-7-5-11(3)6-8-12;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11;1-6-10-18-19-14(24-10)17-13(21)16-11-8(12(20)22-5)7-9(23-11)15(2,3)4;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12/h7-11H,1-6H3,(H2,20,21,24);6-10,21H,1-5H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);2*5-10H,1-4H3,(H2,18,19,21);7H,6H2,1-5H3,(H2,16,17,19,21);5-8H,1-4H3,(H2,16,17,19).
What are the key properties of methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 2391.07 g/mol, XLogP of 30.55, 24 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-1-methyl-3-[(4-methylphenyl)carbamoylamino]pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 157332141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).