(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid

C15H14FNO3S2 — CID 125136913

IUPAC(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCc1c(C(=O)N[C@]2(C(=O)O)CCSC2)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO3S2/c1-8-11-9(16)3-2-4-10(11)22-12(8)13(18)17-15(14(19)20)5-6-21-7-15/h2-4H,5-7H2,1H3,(H,17,18)(H,19,20)/t15-/m1/s1
InChIKeyYLSGJUPLRIKTRA-OAHLLOKOSA-N
MW339.41 g/mol
LogP3.04
Rot. Bonds3

About (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid

(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 125136913) has the molecular formula C15H14FNO3S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
PubChem CID125136913
Molecular FormulaC15H14FNO3S2
Molecular Weight339.41 g/mol
Exact Mass339.04
IUPAC Name(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCc1c(C(=O)N[C@]2(C(=O)O)CCSC2)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO3S2/c1-8-11-9(16)3-2-4-10(11)22-12(8)13(18)17-15(14(19)20)5-6-21-7-15/h2-4H,5-7H2,1H3,(H,17,18)(H,19,20)/t15-/m1/s1
InChIKeyYLSGJUPLRIKTRA-OAHLLOKOSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111485000
3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 82815142
3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 62514960
N'-benzoyl-4-fluoro-3-methyl-1-benzothiophene-2-carbohydrazide
CID 18196797
4-fluoro-N-(3-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 78821511
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103895373
N-cyclopentyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 26721964
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-N-[[1-[(2R)-4-hydroxybutan-2-yl]cyclobutyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 97335515
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid (CID 125136913) is (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid is Cc1c(C(=O)N[C@]2(C(=O)O)CCSC2)sc2cccc(F)c12.
What is the InChIKey of (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
The InChIKey is YLSGJUPLRIKTRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14FNO3S2/c1-8-11-9(16)3-2-4-10(11)22-12(8)13(18)17-15(14(19)20)5-6-21-7-15/h2-4H,5-7H2,1H3,(H,17,18)(H,19,20)/t15-/m1/s1.
What are the key properties of (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125136913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).