ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C25H21ClN2O3S2 — CID 2241335

IUPACethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1
InChIInChI=1S/C25H21ClN2O3S2/c1-3-31-25(30)23-19(16-8-10-17(26)11-9-16)13-33-24(23)28-21(29)14-32-22-12-15(2)18-6-4-5-7-20(18)27-22/h4-13H,3,14H2,1-2H3,(H,28,29)
InChIKeyNCGLPTCBTLWAJT-UHFFFAOYSA-N
MW497.04 g/mol
LogP6.83
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2241335) has the molecular formula C25H21ClN2O3S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2241335
Molecular FormulaC25H21ClN2O3S2
Molecular Weight497.04 g/mol
Exact Mass496.07
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1
InChIInChI=1S/C25H21ClN2O3S2/c1-3-31-25(30)23-19(16-8-10-17(26)11-9-16)13-33-24(23)28-21(29)14-32-22-12-15(2)18-6-4-5-7-20(18)27-22/h4-13H,3,14H2,1-2H3,(H,28,29)
InChIKeyNCGLPTCBTLWAJT-UHFFFAOYSA-N
XLogP6.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.83
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-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2241335) is ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is NCGLPTCBTLWAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S2/c1-3-31-25(30)23-19(16-8-10-17(26)11-9-16)13-33-24(23)28-21(29)14-32-22-12-15(2)18-6-4-5-7-20(18)27-22/h4-13H,3,14H2,1-2H3,(H,28,29).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 497.04 g/mol, XLogP of 6.83, 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-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2241335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).