4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide

C18H21N3O2S — CID 76587071

IUPAC4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
SMILESO=C(NCc1ccccn1)C1CCC2C(C1)NC(=O)C1C=CSC12
InChIInChI=1S/C18H21N3O2S/c22-17(20-10-12-3-1-2-7-19-12)11-4-5-13-15(9-11)21-18(23)14-6-8-24-16(13)14/h1-3,6-8,11,13-16H,4-5,9-10H2,(H,20,22)(H,21,23)
InChIKeyBQZFWGAQFAEEQH-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.86
Rot. Bonds3

About 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide

4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide (PubChem CID 76587071) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
PubChem CID76587071
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
SMILESO=C(NCc1ccccn1)C1CCC2C(C1)NC(=O)C1C=CSC12
InChIInChI=1S/C18H21N3O2S/c22-17(20-10-12-3-1-2-7-19-12)11-4-5-13-15(9-11)21-18(23)14-6-8-24-16(13)14/h1-3,6-8,11,13-16H,4-5,9-10H2,(H,20,22)(H,21,23)
InChIKeyBQZFWGAQFAEEQH-UHFFFAOYSA-N
XLogP1.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
The IUPAC name of 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide (CID 76587071) is 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide.
What is the SMILES notation for 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
The canonical SMILES for 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide is O=C(NCc1ccccn1)C1CCC2C(C1)NC(=O)C1C=CSC12.
What is the InChIKey of 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
The InChIKey is BQZFWGAQFAEEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(20-10-12-3-1-2-7-19-12)11-4-5-13-15(9-11)21-18(23)14-6-8-24-16(13)14/h1-3,6-8,11,13-16H,4-5,9-10H2,(H,20,22)(H,21,23).
What are the key properties of 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide is sourced from PubChem (CID 76587071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).