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

C13H11ClN2O3S — CID 29008479

IUPACmethyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-19-13(18)11-10(4-5-20-11)16-12(17)8-3-2-7(15)6-9(8)14/h2-6H,15H2,1H3,(H,16,17)
InChIKeyNBZJCLJJCQHFPC-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.02
Rot. Bonds3

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

methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 29008479) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate
PubChem CID29008479
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Namemethyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-19-13(18)11-10(4-5-20-11)16-12(17)8-3-2-7(15)6-9(8)14/h2-6H,15H2,1H3,(H,16,17)
InChIKeyNBZJCLJJCQHFPC-UHFFFAOYSA-N
XLogP3.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-chloro-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 6470591
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 28881765
4-amino-2-chloro-N-(4-methoxyphenyl)benzamide
CID 16792666
4-amino-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 28967456
methyl 3-[[2-(methylamino)benzoyl]amino]thiophene-2-carboxylate
CID 61376688
4-amino-2-chloro-N-(2-methoxy-4-methylphenyl)benzamide
CID 61117425
methyl 3-[(4-amino-2-chlorobenzoyl)amino]benzoate
CID 28748885
4-amino-2-chloro-N-(4-chloro-2-iodophenyl)benzamide
CID 107624122
N-(4-amino-2-chlorophenyl)-3-ethylthiophene-2-carboxamide
CID 79985766
4-amino-2-chloro-N-(5-chloro-2-methylphenyl)benzamide
CID 24689889
methyl 3-[(5-chloropyrazine-2-carbonyl)amino]thiophene-2-carboxylate
CID 107371771
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate (CID 29008479) is methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is NBZJCLJJCQHFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-19-13(18)11-10(4-5-20-11)16-12(17)8-3-2-7(15)6-9(8)14/h2-6H,15H2,1H3,(H,16,17).
What are the key properties of methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-2-chlorobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 29008479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).