2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid

C16H17NO4S — CID 119213549

IUPAC2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCOc1ccc2sc(C(=O)NC(C(=O)O)C3CC3)c(C)c2c1
InChIInChI=1S/C16H17NO4S/c1-8-11-7-10(21-2)5-6-12(11)22-14(8)15(18)17-13(16(19)20)9-3-4-9/h5-7,9,13H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBYOHMHCGLDIXQC-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.81
Rot. Bonds5

About 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid

2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 119213549) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID119213549
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCOc1ccc2sc(C(=O)NC(C(=O)O)C3CC3)c(C)c2c1
InChIInChI=1S/C16H17NO4S/c1-8-11-7-10(21-2)5-6-12(11)22-14(8)15(18)17-13(16(19)20)9-3-4-9/h5-7,9,13H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBYOHMHCGLDIXQC-UHFFFAOYSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 119360630
cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676461
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
N-(1-amino-4-methylpentan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119587432
N-(1-aminohexan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119667175
5-methoxy-3-methyl-N-(2-methylpiperidin-3-yl)-1-benzothiophene-2-carboxamide
CID 120574129
5-methoxy-3-methyl-N-[2-(methylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 119502573
5-methoxy-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119512740
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119997904
N-[2-(aminomethyl)cyclopentyl]-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119603360
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119997903
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119607591

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 119213549) is 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is COc1ccc2sc(C(=O)NC(C(=O)O)C3CC3)c(C)c2c1.
What is the InChIKey of 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is BYOHMHCGLDIXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-8-11-7-10(21-2)5-6-12(11)22-14(8)15(18)17-13(16(19)20)9-3-4-9/h5-7,9,13H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 119213549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).