2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid

C16H19NO3S — CID 60830090

IUPAC2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1sc2ccccc2c1C
InChIInChI=1S/C16H19NO3S/c1-4-10(2)17(9-14(18)19)16(20)15-11(3)12-7-5-6-8-13(12)21-15/h5-8,10H,4,9H2,1-3H3,(H,18,19)
InChIKeyJVQPKOGAQPVDLO-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.54
Rot. Bonds5

About 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 60830090) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID60830090
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1sc2ccccc2c1C
InChIInChI=1S/C16H19NO3S/c1-4-10(2)17(9-14(18)19)16(20)15-11(3)12-7-5-6-8-13(12)21-15/h5-8,10H,4,9H2,1-3H3,(H,18,19)
InChIKeyJVQPKOGAQPVDLO-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 43241821
N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 43655509
3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 81064657
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 18160860
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
N,3-dimethyl-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide
CID 18113160
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311
2-[butan-2-yl-(2-fluoro-6-methoxybenzoyl)amino]acetic acid
CID 65432054
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
2-[butan-2-yl-[2-(trifluoromethyl)benzoyl]amino]acetic acid
CID 60827561

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 60830090) is 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1sc2ccccc2c1C.
What is the InChIKey of 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is JVQPKOGAQPVDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-10(2)17(9-14(18)19)16(20)15-11(3)12-7-5-6-8-13(12)21-15/h5-8,10H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60830090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).