ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

C26H24ClNO3S2 — CID 110503357

IUPACethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCc1c(C(=O)Nc2sc(C)c(-c3ccc(Cl)cc3)c2C(=O)OCC)sc2ccccc12
InChIInChI=1S/C26H24ClNO3S2/c1-4-8-19-18-9-6-7-10-20(18)33-23(19)24(29)28-25-22(26(30)31-5-2)21(15(3)32-25)16-11-13-17(27)14-12-16/h6-7,9-14H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyGSQDSNYUMZAZKN-UHFFFAOYSA-N
MW498.07 g/mol
LogP7.97
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 110503357) has the molecular formula C26H24ClNO3S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID110503357
Molecular FormulaC26H24ClNO3S2
Molecular Weight498.07 g/mol
Exact Mass497.09
IUPAC Nameethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCc1c(C(=O)Nc2sc(C)c(-c3ccc(Cl)cc3)c2C(=O)OCC)sc2ccccc12
InChIInChI=1S/C26H24ClNO3S2/c1-4-8-19-18-9-6-7-10-20(18)33-23(19)24(29)28-25-22(26(30)31-5-2)21(15(3)32-25)16-11-13-17(27)14-12-16/h6-7,9-14H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyGSQDSNYUMZAZKN-UHFFFAOYSA-N
XLogP7.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503367
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503276
propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 3610552
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500920
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
methyl 5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503326
methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate
CID 110503288
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503290
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110503312
propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 4996389
ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 1017753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (CID 110503357) is ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is CCCc1c(C(=O)Nc2sc(C)c(-c3ccc(Cl)cc3)c2C(=O)OCC)sc2ccccc12.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is GSQDSNYUMZAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO3S2/c1-4-8-19-18-9-6-7-10-20(18)33-23(19)24(29)28-25-22(26(30)31-5-2)21(15(3)32-25)16-11-13-17(27)14-12-16/h6-7,9-14H,4-5,8H2,1-3H3,(H,28,29).
What are the key properties of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 498.07 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 110503357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).