methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C19H13Cl2NO3S — CID 2241779

IUPACmethyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2NO3S/c1-25-19(24)16-15(11-2-6-13(20)7-3-11)10-26-18(16)22-17(23)12-4-8-14(21)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyGQZLNOITFNOFRS-UHFFFAOYSA-N
MW406.29 g/mol
LogP5.76
Rot. Bonds4

About methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 2241779) has the molecular formula C19H13Cl2NO3S and a molecular weight of 406.29 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID2241779
Molecular FormulaC19H13Cl2NO3S
Molecular Weight406.29 g/mol
Exact Mass405.00
IUPAC Namemethyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2NO3S/c1-25-19(24)16-15(11-2-6-13(20)7-3-11)10-26-18(16)22-17(23)12-4-8-14(21)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyGQZLNOITFNOFRS-UHFFFAOYSA-N
XLogP5.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565
methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3382929
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 108801740
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 2241779) is methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is GQZLNOITFNOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO3S/c1-25-19(24)16-15(11-2-6-13(20)7-3-11)10-26-18(16)22-17(23)12-4-8-14(21)9-5-12/h2-10H,1H3,(H,22,23).
What are the key properties of methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 406.29 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).