5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid

C19H16O2S2 — CID 160776630

IUPAC5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2sc(C(=O)O)cc2c1.Cc1ccc2sccc2c1
InChIInChI=1S/C10H8O2S.C9H8S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12;1-7-2-3-9-8(6-7)4-5-10-9/h2-5H,1H3,(H,11,12);2-6H,1H3
InChIKeySAAIWSIZPQMWES-UHFFFAOYSA-N
MW340.47 g/mol
LogP6.12
Rot. Bonds1

About 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid

5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 160776630) has the molecular formula C19H16O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID160776630
Molecular FormulaC19H16O2S2
Molecular Weight340.47 g/mol
Exact Mass340.06
IUPAC Name5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2sc(C(=O)O)cc2c1.Cc1ccc2sccc2c1
InChIInChI=1S/C10H8O2S.C9H8S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12;1-7-2-3-9-8(6-7)4-5-10-9/h2-5H,1H3,(H,11,12);2-6H,1H3
InChIKeySAAIWSIZPQMWES-UHFFFAOYSA-N
XLogP6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
S-methyl 5-methyl-1-benzothiophene-2-carbothioate
CID 118424955
5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
CID 134460914
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 67662745
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692
5-isocyano-1-benzothiophene-2-carboxylic acid
CID 18713794
2-(1-benzothiophen-5-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570081
(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate
CID 118424946
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
CID 131866422
CID 131866422

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid (CID 160776630) is 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid is Cc1ccc2sc(C(=O)O)cc2c1.Cc1ccc2sccc2c1.
What is the InChIKey of 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is SAAIWSIZPQMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S.C9H8S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12;1-7-2-3-9-8(6-7)4-5-10-9/h2-5H,1H3,(H,11,12);2-6H,1H3.
What are the key properties of 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid?
5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 340.47 g/mol, XLogP of 6.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 160776630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).