3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol

C14H17NO3S — CID 117177811

IUPAC3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol
SMILESO=S1(=O)C=C(CNC2CCCC2)c2ccc(O)cc21
InChIInChI=1S/C14H17NO3S/c16-12-5-6-13-10(8-15-11-3-1-2-4-11)9-19(17,18)14(13)7-12/h5-7,9,11,15-16H,1-4,8H2
InChIKeyCHDGAZGNYIKMFF-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.05
Rot. Bonds3

About 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol

3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol (PubChem CID 117177811) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol
PubChem CID117177811
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol
SMILESO=S1(=O)C=C(CNC2CCCC2)c2ccc(O)cc21
InChIInChI=1S/C14H17NO3S/c16-12-5-6-13-10(8-15-11-3-1-2-4-11)9-19(17,18)14(13)7-12/h5-7,9,11,15-16H,1-4,8H2
InChIKeyCHDGAZGNYIKMFF-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopentanamine
CID 117177767
N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine
CID 117177765
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 117170743
4-[(cyclopentylamino)methyl]phenol
CID 3873791
3-amino-4-[(cyclopentylamino)methyl]phenol
CID 117220836
3-[(cyclobutylamino)methyl]phenol
CID 62416890
2-[(cyclopentylamino)methyl]-1-methylindol-6-ol
CID 117180034
3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117174545
5-[(cyclopentylamino)methyl]-2-methylphenol
CID 117221552
4-[2-(cyclooctylamino)ethyl]phenol
CID 61238875
N-[(1,1-dioxo-1,3-thiazol-5-yl)methyl]cyclopentanamine
CID 117192382
4-[[(4-propan-2-ylcycloheptyl)amino]methyl]phenol
CID 114331412

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The IUPAC name of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol (CID 117177811) is 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The canonical SMILES for 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol is O=S1(=O)C=C(CNC2CCCC2)c2ccc(O)cc21.
What is the InChIKey of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The InChIKey is CHDGAZGNYIKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-12-5-6-13-10(8-15-11-3-1-2-4-11)9-19(17,18)14(13)7-12/h5-7,9,11,15-16H,1-4,8H2.
What are the key properties of 3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol has a molecular weight of 279.36 g/mol, XLogP of 2.05, 3 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-benzothiophen-6-ol is sourced from PubChem (CID 117177811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).