methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate

C17H10BrCl2NO3S2 — CID 2167835

IUPACmethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H10BrCl2NO3S2/c1-24-17(23)14-10(9-3-2-8(19)6-11(9)20)7-25-16(14)21-15(22)12-4-5-13(18)26-12/h2-7H,1H3,(H,21,22)
InChIKeyWIBNDLUOVCJBSM-UHFFFAOYSA-N
MW491.22 g/mol
LogP6.58
Rot. Bonds4

About methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate

methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate (PubChem CID 2167835) has the molecular formula C17H10BrCl2NO3S2 and a molecular weight of 491.22 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
PubChem CID2167835
Molecular FormulaC17H10BrCl2NO3S2
Molecular Weight491.22 g/mol
Exact Mass488.87
IUPAC Namemethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H10BrCl2NO3S2/c1-24-17(23)14-10(9-3-2-8(19)6-11(9)20)7-25-16(14)21-15(22)12-4-5-13(18)26-12/h2-7H,1H3,(H,21,22)
InChIKeyWIBNDLUOVCJBSM-UHFFFAOYSA-N
XLogP6.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 56.58
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
5-bromo-N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 43976895
methyl 2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 7166879
4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate
CID 4748721
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1246977
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 60628969
3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887251
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
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581
methyl 4-(2-chlorophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 71890603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate (CID 2167835) is methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate?
The InChIKey is WIBNDLUOVCJBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2NO3S2/c1-24-17(23)14-10(9-3-2-8(19)6-11(9)20)7-25-16(14)21-15(22)12-4-5-13(18)26-12/h2-7H,1H3,(H,21,22).
What are the key properties of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate?
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate has a molecular weight of 491.22 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2167835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).