methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 158852549) has the molecular formula C87H110Cl2N14O17S2 and a molecular weight of 1758.96 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Name	methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate
PubChem CID	158852549
Molecular Formula	C87H110Cl2N14O17S2
Molecular Weight	1758.96 g/mol
Exact Mass	1756.70
IUPAC Name	methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate
SMILES	CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C(C)C)c1
InChI	InChI=1S/C18H25N3O3S.C18H23N3O3.C18H22N2O4.C17H18Cl2N2O4.C16H22N4O3S/c1-11(2)21-8-7-12(10-21)19-17(23)20-13-9-14(18(3,4)5)25-15(13)16(22)24-6;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)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-17(2,3)13-8-12(14(25-13)15(22)24-4)21-16(23)20-9-5-6-10(18)11(19)7-9;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/h7-11H,1-6H3,(H2,19,20,23);6-10,21H,1-5H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);5-8H,1-4H3,(H2,20,21,23);7-9H,6H2,1-5H3,(H2,17,18,19,22)
InChIKey	IZQKANDDSHUCLX-UHFFFAOYSA-N
XLogP	22.23
TPSA	401.97 Å²
H-Bond Donors	11
H-Bond Acceptors	22
Rotatable Bonds	17
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1758.96
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate (CID 158852549) is methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate is CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C(C)C)c1.

What is the InChIKey of methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate?

The InChIKey is IZQKANDDSHUCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.C18H23N3O3.C18H22N2O4.C17H18Cl2N2O4.C16H22N4O3S/c1-11(2)21-8-7-12(10-21)19-17(23)20-13-9-14(18(3,4)5)25-15(13)16(22)24-6;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)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-17(2,3)13-8-12(14(25-13)15(22)24-4)21-16(23)20-9-5-6-10(18)11(19)7-9;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/h7-11H,1-6H3,(H2,19,20,23);6-10,21H,1-5H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);5-8H,1-4H3,(H2,20,21,23);7-9H,6H2,1-5H3,(H2,17,18,19,22).

What are the key properties of methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate?

Where does this data come from?

All data for methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-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 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 158852549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).