(3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide

C17H22N2OS — CID 14925508

IUPAC(3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
SMILESCCC(CC)NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1
InChIInChI=1S/C17H22N2OS/c1-3-11(4-2)19-17(20)14-9-13-12-7-5-6-8-15(12)21-16(13)10-18-14/h5-8,11,14,18H,3-4,9-10H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyOHBPECWQJZDACG-CQSZACIVSA-N
MW302.44 g/mol
LogP3.22
Rot. Bonds4

About (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide

(3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide (PubChem CID 14925508) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
PubChem CID14925508
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
SMILESCCC(CC)NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1
InChIInChI=1S/C17H22N2OS/c1-3-11(4-2)19-17(20)14-9-13-12-7-5-6-8-15(12)21-16(13)10-18-14/h5-8,11,14,18H,3-4,9-10H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyOHBPECWQJZDACG-CQSZACIVSA-N
XLogP3.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide (CID 14925508) is (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide is CCC(CC)NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1.
What is the InChIKey of (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The InChIKey is OHBPECWQJZDACG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-11(4-2)19-17(20)14-9-13-12-7-5-6-8-15(12)21-16(13)10-18-14/h5-8,11,14,18H,3-4,9-10H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
(3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 14925508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).