2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid

C15H16ClNO3S — CID 43618669

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1sc2ccccc2c1Cl)C(=O)O
InChIInChI=1S/C15H16ClNO3S/c1-3-8-15(2,14(19)20)17-13(18)12-11(16)9-6-4-5-7-10(9)21-12/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBCNLZTRAYDRCBH-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.93
Rot. Bonds5

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 43618669) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid
PubChem CID43618669
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1sc2ccccc2c1Cl)C(=O)O
InChIInChI=1S/C15H16ClNO3S/c1-3-8-15(2,14(19)20)17-13(18)12-11(16)9-6-4-5-7-10(9)21-12/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBCNLZTRAYDRCBH-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107844908
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid (CID 43618669) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)c1sc2ccccc2c1Cl)C(=O)O.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is BCNLZTRAYDRCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-3-8-15(2,14(19)20)17-13(18)12-11(16)9-6-4-5-7-10(9)21-12/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 325.82 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 43618669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).