methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

C21H17Cl2NO3S — CID 2241844

IUPACmethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3S/c1-11-4-5-13(8-12(11)2)15-10-28-20(18(15)21(26)27-3)24-19(25)14-6-7-16(22)17(23)9-14/h4-10H,1-3H3,(H,24,25)
InChIKeyGKGCEKFPLFYVAH-UHFFFAOYSA-N
MW434.34 g/mol
LogP6.38
Rot. Bonds4

About methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 2241844) has the molecular formula C21H17Cl2NO3S and a molecular weight of 434.34 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID2241844
Molecular FormulaC21H17Cl2NO3S
Molecular Weight434.34 g/mol
Exact Mass433.03
IUPAC Namemethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3S/c1-11-4-5-13(8-12(11)2)15-10-28-20(18(15)21(26)27-3)24-19(25)14-6-7-16(22)17(23)9-14/h4-10H,1-3H3,(H,24,25)
InChIKeyGKGCEKFPLFYVAH-UHFFFAOYSA-N
XLogP6.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 56.38
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-(3,4-dimethylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2241808
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3382929
methyl 4-(3,4-dimethylphenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylate
CID 2241755
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
N-[3-carbamoyl-4-(3,4-dimethylphenyl)thiophen-2-yl]pyridine-4-carboxamide
CID 1246980
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226548
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 4190885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (CID 2241844) is methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is GKGCEKFPLFYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3S/c1-11-4-5-13(8-12(11)2)15-10-28-20(18(15)21(26)27-3)24-19(25)14-6-7-16(22)17(23)9-14/h4-10H,1-3H3,(H,24,25).
What are the key properties of methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 434.34 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).