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

C16H17NO3S — CID 43655509

IUPAC2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC2CC2)sc2ccccc12
InChIInChI=1S/C16H17NO3S/c1-10-12-4-2-3-5-13(12)21-15(10)16(20)17(9-14(18)19)8-11-6-7-11/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyINTARJDMTSDNGZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.15
Rot. Bonds5

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

2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 43655509) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID43655509
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC2CC2)sc2ccccc12
InChIInChI=1S/C16H17NO3S/c1-10-12-4-2-3-5-13(12)21-15(10)16(20)17(9-14(18)19)8-11-6-7-11/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyINTARJDMTSDNGZ-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.15
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
2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 60830090
N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
2-[cyclopropylmethyl-(4-methylthiadiazole-5-carbonyl)amino]acetic acid
CID 43655872
2-[cyclopropylmethyl-(2-methoxybenzoyl)amino]acetic acid
CID 43655299
3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 64520978
2-[cyclopropylmethyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 43655080
2-[(5-bromothiophene-2-carbonyl)-(cyclopropylmethyl)amino]acetic acid
CID 43655931
2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 43655089
N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 143669819
2-[(2-chloro-4-methylbenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 106860492
2-[cyclopropylmethyl-[2-(2,6-dimethylphenoxy)acetyl]amino]acetic acid
CID 43655320

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 43655509) is 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is Cc1c(C(=O)N(CC(=O)O)CC2CC2)sc2ccccc12.
What is the InChIKey of 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is INTARJDMTSDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-12-4-2-3-5-13(12)21-15(10)16(20)17(9-14(18)19)8-11-6-7-11/h2-5,11H,6-9H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 43655509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).