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

C19H23N3O2S — CID 76587100

IUPAC4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
SMILESO=C(NCCc1ccccn1)C1CCC2C(C1)NC(=O)C1C=CSC12
InChIInChI=1S/C19H23N3O2S/c23-18(21-9-6-13-3-1-2-8-20-13)12-4-5-14-16(11-12)22-19(24)15-7-10-25-17(14)15/h1-3,7-8,10,12,14-17H,4-6,9,11H2,(H,21,23)(H,22,24)
InChIKeyOICRAMFHKDCPNB-UHFFFAOYSA-N
MW357.48 g/mol
LogP1.90
Rot. Bonds4

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

4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide (PubChem CID 76587100) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
PubChem CID76587100
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
SMILESO=C(NCCc1ccccn1)C1CCC2C(C1)NC(=O)C1C=CSC12
InChIInChI=1S/C19H23N3O2S/c23-18(21-9-6-13-3-1-2-8-20-13)12-4-5-14-16(11-12)22-19(24)15-7-10-25-17(14)15/h1-3,7-8,10,12,14-17H,4-6,9,11H2,(H,21,23)(H,22,24)
InChIKeyOICRAMFHKDCPNB-UHFFFAOYSA-N
XLogP1.90
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
The IUPAC name of 4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide (CID 76587100) is 4-oxo-N-(2-pyridin-2-ylethyl)-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-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
The canonical SMILES for 4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide is O=C(NCCc1ccccn1)C1CCC2C(C1)NC(=O)C1C=CSC12.
What is the InChIKey of 4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
The InChIKey is OICRAMFHKDCPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-18(21-9-6-13-3-1-2-8-20-13)12-4-5-14-16(11-12)22-19(24)15-7-10-25-17(14)15/h1-3,7-8,10,12,14-17H,4-6,9,11H2,(H,21,23)(H,22,24).
What are the key properties of 4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide?
4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide is sourced from PubChem (CID 76587100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).