7-methyl-1-benzothiophene-3-carboxylic acid

C10H8O2S — CID 83818151

IUPAC7-methyl-1-benzothiophene-3-carboxylic acid
SMILESCc1cccc2c(C(=O)O)csc12
InChIInChI=1S/C10H8O2S/c1-6-3-2-4-7-8(10(11)12)5-13-9(6)7/h2-5H,1H3,(H,11,12)
InChIKeyAMQYCTXRQHFOHJ-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.91
Rot. Bonds1

About 7-methyl-1-benzothiophene-3-carboxylic acid

7-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 83818151) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 7-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name7-methyl-1-benzothiophene-3-carboxylic acid
PubChem CID83818151
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name7-methyl-1-benzothiophene-3-carboxylic acid
SMILESCc1cccc2c(C(=O)O)csc12
InChIInChI=1S/C10H8O2S/c1-6-3-2-4-7-8(10(11)12)5-13-9(6)7/h2-5H,1H3,(H,11,12)
InChIKeyAMQYCTXRQHFOHJ-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
methyl 3-methoxy-2-(7-methyl-1-benzothiophen-3-yl)prop-2-enoate
CID 54316426
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
CID 18784106
6,7-diamino-1-benzothiophene-3-carboxylic acid
CID 131091449
6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130900271
3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
CID 117181648
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
1-[7-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
CID 117123029
2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid
CID 117205358
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 7-methyl-1-benzothiophene-3-carboxylic acid (CID 83818151) is 7-methyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 7-methyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 7-methyl-1-benzothiophene-3-carboxylic acid is Cc1cccc2c(C(=O)O)csc12.
What is the InChIKey of 7-methyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is AMQYCTXRQHFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-6-3-2-4-7-8(10(11)12)5-13-9(6)7/h2-5H,1H3,(H,11,12).
What are the key properties of 7-methyl-1-benzothiophene-3-carboxylic acid?
7-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 83818151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).