methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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

C66H82N10O13S4 — CID 159415871

IUPACmethyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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
SMILESCCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H22N2O4.C17H20N2O3S.C16H22N4O3S.C15H18N2O3S2/c1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;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;1-6-20-8-7-12(19-20)18-15(22)17-10-9-11(16(2,3)4)24-13(10)14(21)23-5;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12/h6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);7-9H,6H2,1-5H3,(H2,17,18,19,22);5-8H,1-4H3,(H2,16,17,19)
InChIKeyLPDPIWCNSGZYBB-UHFFFAOYSA-N
MW1351.71 g/mol
LogP17.29
Rot. Bonds15

About methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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 159415871) has the molecular formula C66H82N10O13S4 and a molecular weight of 1351.71 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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 CID159415871
Molecular FormulaC66H82N10O13S4
Molecular Weight1351.71 g/mol
Exact Mass1350.49
IUPAC Namemethyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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
SMILESCCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H22N2O4.C17H20N2O3S.C16H22N4O3S.C15H18N2O3S2/c1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;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;1-6-20-8-7-12(19-20)18-15(22)17-10-9-11(16(2,3)4)24-13(10)14(21)23-5;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12/h6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);7-9H,6H2,1-5H3,(H2,17,18,19,22);5-8H,1-4H3,(H2,16,17,19)
InChIKeyLPDPIWCNSGZYBB-UHFFFAOYSA-N
XLogP17.29
TPSA300.68 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.71
LogP ≤ 517.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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 159415871) is methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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 CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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 LPDPIWCNSGZYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4.C17H20N2O3S.C16H22N4O3S.C15H18N2O3S2/c1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;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;1-6-20-8-7-12(19-20)18-15(22)17-10-9-11(16(2,3)4)24-13(10)14(21)23-5;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12/h6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);7-9H,6H2,1-5H3,(H2,17,18,19,22);5-8H,1-4H3,(H2,16,17,19).
What are the key properties of methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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 1351.71 g/mol, XLogP of 17.29, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-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 159415871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).