ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

C24H25ClN2O4S — CID 110502892

IUPACethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C)c(-c3ccc(Cl)cc3)c2C(=O)OCC)cc1N
InChIInChI=1S/C24H25ClN2O4S/c1-4-12-31-19-11-8-16(13-18(19)26)22(28)27-23-21(24(29)30-5-2)20(14(3)32-23)15-6-9-17(25)10-7-15/h6-11,13H,4-5,12,26H2,1-3H3,(H,27,28)
InChIKeyIDEQWJLEMILWKZ-UHFFFAOYSA-N
MW472.99 g/mol
LogP6.18
Rot. Bonds8

About ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 110502892) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID110502892
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Nameethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C)c(-c3ccc(Cl)cc3)c2C(=O)OCC)cc1N
InChIInChI=1S/C24H25ClN2O4S/c1-4-12-31-19-11-8-16(13-18(19)26)22(28)27-23-21(24(29)30-5-2)20(14(3)32-23)15-6-9-17(25)10-7-15/h6-11,13H,4-5,12,26H2,1-3H3,(H,27,28)
InChIKeyIDEQWJLEMILWKZ-UHFFFAOYSA-N
XLogP6.18
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate
CID 110502917
diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate
CID 110502925
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 110502894
dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110502856
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
3-amino-N-(3,5-dimethylphenyl)-4-propoxybenzamide
CID 110499834
propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 3610552
ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503357
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate (CID 110502892) is ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate is CCCOc1ccc(C(=O)Nc2sc(C)c(-c3ccc(Cl)cc3)c2C(=O)OCC)cc1N.
What is the InChIKey of ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is IDEQWJLEMILWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-4-12-31-19-11-8-16(13-18(19)26)22(28)27-23-21(24(29)30-5-2)20(14(3)32-23)15-6-9-17(25)10-7-15/h6-11,13H,4-5,12,26H2,1-3H3,(H,27,28).
What are the key properties of ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 472.99 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 110502892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).