1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one

C17H22N2OS — CID 97230970

IUPAC1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one
SMILESO=c1ccccn1CCCCN[C@H]1CCCc2sccc21
InChIInChI=1S/C17H22N2OS/c20-17-8-1-3-11-19(17)12-4-2-10-18-15-6-5-7-16-14(15)9-13-21-16/h1,3,8-9,11,13,15,18H,2,4-7,10,12H2/t15-/m0/s1
InChIKeyYYLROGANQRUIBQ-HNNXBMFYSA-N
MW302.44 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one

1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one (PubChem CID 97230970) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one
PubChem CID97230970
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one
SMILESO=c1ccccn1CCCCN[C@H]1CCCc2sccc21
InChIInChI=1S/C17H22N2OS/c20-17-8-1-3-11-19(17)12-4-2-10-18-15-6-5-7-16-14(15)9-13-21-16/h1,3,8-9,11,13,15,18H,2,4-7,10,12H2/t15-/m0/s1
InChIKeyYYLROGANQRUIBQ-HNNXBMFYSA-N
XLogP3.36
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one?
The IUPAC name of 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one (CID 97230970) is 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one?
The canonical SMILES for 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one is O=c1ccccn1CCCCN[C@H]1CCCc2sccc21.
What is the InChIKey of 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one?
The InChIKey is YYLROGANQRUIBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2OS/c20-17-8-1-3-11-19(17)12-4-2-10-18-15-6-5-7-16-14(15)9-13-21-16/h1,3,8-9,11,13,15,18H,2,4-7,10,12H2/t15-/m0/s1.
What are the key properties of 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one?
1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one has a molecular weight of 302.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one is sourced from PubChem (CID 97230970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).