methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C22H15Cl2NO3S2 — CID 4093122

IUPACmethyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C22H15Cl2NO3S2/c1-11-3-8-14-16(9-11)30-19(18(14)24)20(26)25-21-17(22(27)28-2)15(10-29-21)12-4-6-13(23)7-5-12/h3-10H,1-2H3,(H,25,26)
InChIKeyWYQHPGWEDSQFCM-UHFFFAOYSA-N
MW476.41 g/mol
LogP7.28
Rot. Bonds4

About methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 4093122) has the molecular formula C22H15Cl2NO3S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID4093122
Molecular FormulaC22H15Cl2NO3S2
Molecular Weight476.41 g/mol
Exact Mass474.99
IUPAC Namemethyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C22H15Cl2NO3S2/c1-11-3-8-14-16(9-11)30-19(18(14)24)20(26)25-21-17(22(27)28-2)15(10-29-21)12-4-6-13(23)7-5-12/h3-10H,1-2H3,(H,25,26)
InChIKeyWYQHPGWEDSQFCM-UHFFFAOYSA-N
XLogP7.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565
methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4607107
ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19225743
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490
3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 17013549
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
methyl 4-(4-methylphenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1012402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 4093122) is methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is WYQHPGWEDSQFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO3S2/c1-11-3-8-14-16(9-11)30-19(18(14)24)20(26)25-21-17(22(27)28-2)15(10-29-21)12-4-6-13(23)7-5-12/h3-10H,1-2H3,(H,25,26).
What are the key properties of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 476.41 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4093122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).