5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid

C15H17NO4S2 — CID 10640830

IUPAC5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid
SMILESCOc1ccc2sc(C(N)=O)c(SCCCCC(=O)O)c2c1
InChIInChI=1S/C15H17NO4S2/c1-20-9-5-6-11-10(8-9)13(14(22-11)15(16)19)21-7-3-2-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyDSMLOLUPBNCSML-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.36
Rot. Bonds8

About 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid

5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid (PubChem CID 10640830) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid
PubChem CID10640830
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid
SMILESCOc1ccc2sc(C(N)=O)c(SCCCCC(=O)O)c2c1
InChIInChI=1S/C15H17NO4S2/c1-20-9-5-6-11-10(8-9)13(14(22-11)15(16)19)21-7-3-2-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyDSMLOLUPBNCSML-UHFFFAOYSA-N
XLogP3.36
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid (CID 10640830) is 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid is COc1ccc2sc(C(N)=O)c(SCCCCC(=O)O)c2c1.
What is the InChIKey of 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid?
The InChIKey is DSMLOLUPBNCSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-20-9-5-6-11-10(8-9)13(14(22-11)15(16)19)21-7-3-2-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid?
5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 10640830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).