1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one

C15H18N3O3S+ — CID 9320830

IUPAC1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one
SMILESCC[C@H]1c2ccsc2CC[NH+]1Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C15H17N3O3S/c1-2-13-12-6-8-22-14(12)5-7-16(13)10-17-9-11(18(20)21)3-4-15(17)19/h3-4,6,8-9,13H,2,5,7,10H2,1H3/p+1/t13-/m0/s1
InChIKeyVQJNRKABJSCNMS-ZDUSSCGKSA-O
MW320.39 g/mol
LogP1.37
Rot. Bonds4

About 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one

1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one (PubChem CID 9320830) has the molecular formula C15H18N3O3S+ and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one
PubChem CID9320830
Molecular FormulaC15H18N3O3S+
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one
SMILESCC[C@H]1c2ccsc2CC[NH+]1Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C15H17N3O3S/c1-2-13-12-6-8-22-14(12)5-7-16(13)10-17-9-11(18(20)21)3-4-15(17)19/h3-4,6,8-9,13H,2,5,7,10H2,1H3/p+1/t13-/m0/s1
InChIKeyVQJNRKABJSCNMS-ZDUSSCGKSA-O
XLogP1.37
TPSA69.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one (CID 9320830) is 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one is CC[C@H]1c2ccsc2CC[NH+]1Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is VQJNRKABJSCNMS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H17N3O3S/c1-2-13-12-6-8-22-14(12)5-7-16(13)10-17-9-11(18(20)21)3-4-15(17)19/h3-4,6,8-9,13H,2,5,7,10H2,1H3/p+1/t13-/m0/s1.
What are the key properties of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one?
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 320.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 9320830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).