5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid

C15H13ClN2O4S — CID 74250517

IUPAC5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCNC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H13ClN2O4S/c16-10-4-2-1-3-9(10)13(19)17-7-8-18-14(20)11-5-6-12(23-11)15(21)22/h1-6H,7-8H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyXTLBYLHMNDIHKS-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.26
Rot. Bonds6

About 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid

5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 74250517) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID74250517
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCNC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H13ClN2O4S/c16-10-4-2-1-3-9(10)13(19)17-7-8-18-14(20)11-5-6-12(23-11)15(21)22/h1-6H,7-8H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyXTLBYLHMNDIHKS-UHFFFAOYSA-N
XLogP2.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233735
5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid
CID 106216658
2-chloro-N-(4-chlorobutyl)benzamide
CID 106845467
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-methoxybenzamide
CID 40718510
5-bromo-2-chloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 55659264
N-(3-bromobutyl)-2-chlorobenzamide
CID 114312542
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
N-[2-(2-aminopropanoylamino)ethyl]-2-chlorobenzamide
CID 119278708
N-(2-benzylsulfonylethyl)-2-chlorobenzamide
CID 47029455

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid (CID 74250517) is 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCCNC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is XTLBYLHMNDIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c16-10-4-2-1-3-9(10)13(19)17-7-8-18-14(20)11-5-6-12(23-11)15(21)22/h1-6H,7-8H2,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74250517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).