ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

C24H19ClN2O3S2 — CID 2241302

IUPACethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C24H19ClN2O3S2/c1-2-30-24(29)22-18(15-7-10-17(25)11-8-15)13-32-23(22)27-20(28)14-31-21-12-9-16-5-3-4-6-19(16)26-21/h3-13H,2,14H2,1H3,(H,27,28)
InChIKeyGUOSZJMTLLODDW-UHFFFAOYSA-N
MW483.01 g/mol
LogP6.52
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 2241302) has the molecular formula C24H19ClN2O3S2 and a molecular weight of 483.01 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID2241302
Molecular FormulaC24H19ClN2O3S2
Molecular Weight483.01 g/mol
Exact Mass482.05
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C24H19ClN2O3S2/c1-2-30-24(29)22-18(15-7-10-17(25)11-8-15)13-32-23(22)27-20(28)14-31-21-12-9-16-5-3-4-6-19(16)26-21/h3-13H,2,14H2,1H3,(H,27,28)
InChIKeyGUOSZJMTLLODDW-UHFFFAOYSA-N
XLogP6.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

3-[[[2-(3-Methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 1220098
Methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 2168192
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 1220736
Methyl 2-[({3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-B]pyridin-2-YL}carbonyl)amino]benzoate
CID 5301777
[2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945238
Ethyl 3-{4-chloro-8-methylthieno[3,2-C]quinoline-2-amido}benzoate
CID 16009121
Ethyl 4-[[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]acetyl]amino]benzoate
CID 16009165
[3-Amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate
CID 134155032
2-(4-Chlorophenyl)-2-oxoethyl 2-(thiophen-2-yl)quinoline-4-carboxylate
CID 1218254
Ethyl 3-[2-(5-chlorothiophen-2-YL)quinoline-4-amido]benzoate
CID 15989012
Methyl 3-({[2-(2,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1009537

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 2241302) is ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1ccc2ccccc2n1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is GUOSZJMTLLODDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S2/c1-2-30-24(29)22-18(15-7-10-17(25)11-8-15)13-32-23(22)27-20(28)14-31-21-12-9-16-5-3-4-6-19(16)26-21/h3-13H,2,14H2,1H3,(H,27,28).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[(2-quinolin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2241302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).