[1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone

C17H17N3OS — CID 15634384

IUPAC[1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(cn2)sc2ccccc23)CC1
InChIInChI=1S/C17H17N3OS/c1-19-6-8-20(9-7-19)17(21)14-10-13-12-4-2-3-5-15(12)22-16(13)11-18-14/h2-5,10-11H,6-9H2,1H3
InChIKeyLQPQKSWPFYCUKJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.84
Rot. Bonds1

About [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone

[1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone (PubChem CID 15634384) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone
PubChem CID15634384
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name[1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(cn2)sc2ccccc23)CC1
InChIInChI=1S/C17H17N3OS/c1-19-6-8-20(9-7-19)17(21)14-10-13-12-4-2-3-5-15(12)22-16(13)11-18-14/h2-5,10-11H,6-9H2,1H3
InChIKeyLQPQKSWPFYCUKJ-UHFFFAOYSA-N
XLogP2.84
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone (CID 15634384) is [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c(cn2)sc2ccccc23)CC1.
What is the InChIKey of [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LQPQKSWPFYCUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-19-6-8-20(9-7-19)17(21)14-10-13-12-4-2-3-5-15(12)22-16(13)11-18-14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone?
[1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone has a molecular weight of 311.41 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 15634384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).