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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Related Compounds

3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 117170749
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177811
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[2-(cyclopentylamino)ethyl]benzoic acid
CID 82934034
3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 117181152
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117257439
N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine
CID 117177765

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).