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

C20H16ClNO4S — CID 2241799

IUPACmethyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H16ClNO4S/c1-25-13-9-7-12(8-10-13)15-11-27-19(17(15)20(24)26-2)22-18(23)14-5-3-4-6-16(14)21/h3-11H,1-2H3,(H,22,23)
InChIKeyVGOGHHQSGSAKDN-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.12
Rot. Bonds5

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

methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 2241799) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID2241799
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Namemethyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H16ClNO4S/c1-25-13-9-7-12(8-10-13)15-11-27-19(17(15)20(24)26-2)22-18(23)14-5-3-4-6-16(14)21/h3-11H,1-2H3,(H,22,23)
InChIKeyVGOGHHQSGSAKDN-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.12
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-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241801
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700
2-[(2-chlorobenzoyl)amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 2323012
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4516643
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 2241799) is methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is VGOGHHQSGSAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-25-13-9-7-12(8-10-13)15-11-27-19(17(15)20(24)26-2)22-18(23)14-5-3-4-6-16(14)21/h3-11H,1-2H3,(H,22,23).
What are the key properties of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 401.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).