5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid

C16H17NO5S2 — CID 661072

IUPAC5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O
InChIInChI=1S/C16H17NO5S2/c1-2-22-16(21)14-10(11-5-4-8-23-11)9-24-15(14)17-12(18)6-3-7-13(19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQKNHDCQPVUCGMO-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.85
Rot. Bonds8

About 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid

5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid (PubChem CID 661072) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid
PubChem CID661072
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O
InChIInChI=1S/C16H17NO5S2/c1-2-22-16(21)14-10(11-5-4-8-23-11)9-24-15(14)17-12(18)6-3-7-13(19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQKNHDCQPVUCGMO-UHFFFAOYSA-N
XLogP3.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
CID 718227
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 2930974
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Diethyl 2-[(Thiophen-2-Ylacetyl)amino]-4,7-Dihydrothieno[2,3-C]pyridine-3,6(5h)-Dicarboxylate
CID 30515311
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Methyl 4-(3-methylphenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2971567
Ethyl 5'-(acetylamino)-2,3'-bithiophene-4'-carboxylate
CID 759955
2-[[Oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester
CID 870240
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid (CID 661072) is 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is QKNHDCQPVUCGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-2-22-16(21)14-10(11-5-4-8-23-11)9-24-15(14)17-12(18)6-3-7-13(19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid?
5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 661072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).