ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate

C17H16N2O3S — CID 651357

IUPACethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(21)11-5-4-6-12(9-11)18-16(20)14-10-15-13(19(14)2)7-8-23-15/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyWSBUCVQTKRXRLB-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.67
Rot. Bonds4

About ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate

ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate (PubChem CID 651357) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate
PubChem CID651357
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(21)11-5-4-6-12(9-11)18-16(20)14-10-15-13(19(14)2)7-8-23-15/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyWSBUCVQTKRXRLB-UHFFFAOYSA-N
XLogP3.67
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl-cis-4-(4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (9)
CID 124155051
methyl 4-{[ethyl(3-methylphenyl)carbamoyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 16011099
N-(3-(methoxymethyl)phenyl)-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 51049245
6-(trans-4-(4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxamido)hexanoic acid (41)
CID 124155006
trans-Methyl 4-(4-(2-(ethyl(3-ethylphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamido)cyclohexanecarboxylate
CID 124155015
Methyl trans-4-(4-(2-((3-carbamoylphenyl)(ethyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole5-carboxamido)cyclohexane-1-carboxylate (27)
CID 124155039
N-cyclopentyl-4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (4)
CID 124155059
Methyl trans-4-(4-(2-(ethyl(o-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (19)
CID 124155066
Methyl trans-4-(4-(2-(ethyl(3-isobutylphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (24)
CID 124155068
Methyl trans-4-(4-(2-(ethyl(3-isopropylphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (23)
CID 124155086
Methyl trans-4-(4-(2-((3-cyanophenyl)(ethyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (25)
CID 124155088
N-cyclohexyl-4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (5)
CID 124155108

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate (CID 651357) is ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1.
What is the InChIKey of ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
The InChIKey is WSBUCVQTKRXRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-22-17(21)11-5-4-6-12(9-11)18-16(20)14-10-15-13(19(14)2)7-8-23-15/h4-10H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate has a molecular weight of 328.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 651357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).