2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid

C13H12O4S — CID 170895361

IUPAC2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid
SMILESCc1c(CC(C(=O)O)C(=O)O)sc2ccccc12
InChIInChI=1S/C13H12O4S/c1-7-8-4-2-3-5-10(8)18-11(7)6-9(12(14)15)13(16)17/h2-5,9H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyNSRBRYOIDZMNBK-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.54
Rot. Bonds4

About 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid

2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid (PubChem CID 170895361) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid
PubChem CID170895361
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid
SMILESCc1c(CC(C(=O)O)C(=O)O)sc2ccccc12
InChIInChI=1S/C13H12O4S/c1-7-8-4-2-3-5-10(8)18-11(7)6-9(12(14)15)13(16)17/h2-5,9H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyNSRBRYOIDZMNBK-UHFFFAOYSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid (CID 170895361) is 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid is Cc1c(CC(C(=O)O)C(=O)O)sc2ccccc12.
What is the InChIKey of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid?
The InChIKey is NSRBRYOIDZMNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-7-8-4-2-3-5-10(8)18-11(7)6-9(12(14)15)13(16)17/h2-5,9H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid?
2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid has a molecular weight of 264.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid is sourced from PubChem (CID 170895361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).