2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid

C14H13NO3S — CID 55012787

IUPAC2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1csc2ccccc12)C1CC1
InChIInChI=1S/C14H13NO3S/c16-13(17)7-15(9-5-6-9)14(18)11-8-19-12-4-2-1-3-10(11)12/h1-4,8-9H,5-7H2,(H,16,17)
InChIKeyPDESTGBWCNPKHE-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.59
Rot. Bonds4

About 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid

2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid (PubChem CID 55012787) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
PubChem CID55012787
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1csc2ccccc12)C1CC1
InChIInChI=1S/C14H13NO3S/c16-13(17)7-15(9-5-6-9)14(18)11-8-19-12-4-2-1-3-10(11)12/h1-4,8-9H,5-7H2,(H,16,17)
InChIKeyPDESTGBWCNPKHE-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetate
CID 61410096
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 112816240
N-propyl-N-pyrrolidin-3-yl-1-benzothiophene-3-carboxamide;hydrochloride
CID 119531656
2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid
CID 114343291
2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid
CID 166324372
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
CID 134705782
2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclopropylamino]acetic acid
CID 119195383
N-(2-aminoethyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 62682956
2-[(3-bromothiophene-2-carbonyl)-cyclopropylamino]acetic acid
CID 62034468
1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540233
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid?
The IUPAC name of 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid (CID 55012787) is 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid.
What is the SMILES notation for 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid?
The canonical SMILES for 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid is O=C(O)CN(C(=O)c1csc2ccccc12)C1CC1.
What is the InChIKey of 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid?
The InChIKey is PDESTGBWCNPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-13(17)7-15(9-5-6-9)14(18)11-8-19-12-4-2-1-3-10(11)12/h1-4,8-9H,5-7H2,(H,16,17).
What are the key properties of 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid?
2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid is sourced from PubChem (CID 55012787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).