3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid

C15H17NO4S — CID 117170743

IUPAC3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(CNC1CCCC1)=CS2(=O)=O
InChIInChI=1S/C15H17NO4S/c17-15(18)12-6-3-7-13-14(12)10(9-21(13,19)20)8-16-11-4-1-2-5-11/h3,6-7,9,11,16H,1-2,4-5,8H2,(H,17,18)
InChIKeyDUPSKOXHYCJUMH-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.05
Rot. Bonds4

About 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid

3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid (PubChem CID 117170743) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid
PubChem CID117170743
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(CNC1CCCC1)=CS2(=O)=O
InChIInChI=1S/C15H17NO4S/c17-15(18)12-6-3-7-13-14(12)10(9-21(13,19)20)8-16-11-4-1-2-5-11/h3,6-7,9,11,16H,1-2,4-5,8H2,(H,17,18)
InChIKeyDUPSKOXHYCJUMH-UHFFFAOYSA-N
XLogP2.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid (CID 117170743) is 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2c1C(CNC1CCCC1)=CS2(=O)=O.
What is the InChIKey of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The InChIKey is DUPSKOXHYCJUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c17-15(18)12-6-3-7-13-14(12)10(9-21(13,19)20)8-16-11-4-1-2-5-11/h3,6-7,9,11,16H,1-2,4-5,8H2,(H,17,18).
What are the key properties of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117170743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).