2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C23H27N2OS+ — CID 9002745

IUPAC2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(C[NH+]1CCc2sccc2[C@@H]1C1CC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H26N2OS/c26-22(24-12-8-18(9-13-24)17-4-2-1-3-5-17)16-25-14-10-21-20(11-15-27-21)23(25)19-6-7-19/h1-5,8,11,15,19,23H,6-7,9-10,12-14,16H2/p+1/t23-/m0/s1
InChIKeyAZNQGXMLORZXJG-QHCPKHFHSA-O
MW379.55 g/mol
LogP2.96
Rot. Bonds4

About 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 9002745) has the molecular formula C23H27N2OS+ and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID9002745
Molecular FormulaC23H27N2OS+
Molecular Weight379.55 g/mol
Exact Mass379.18
IUPAC Name2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(C[NH+]1CCc2sccc2[C@@H]1C1CC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H26N2OS/c26-22(24-12-8-18(9-13-24)17-4-2-1-3-5-17)16-25-14-10-21-20(11-15-27-21)23(25)19-6-7-19/h1-5,8,11,15,19,23H,6-7,9-10,12-14,16H2/p+1/t23-/m0/s1
InChIKeyAZNQGXMLORZXJG-QHCPKHFHSA-O
XLogP2.96
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9002727
1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone
CID 8834739
2-(4-benzoylpiperazin-1-ium-1-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8597094
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-methylphenyl)acetamide
CID 9001997
N-[(2-chlorophenyl)methyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002031
2-[[2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9002933
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 11935573
methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693676
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9002279
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 9002026
3-amino-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 64685858
2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9002585

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 9002745) is 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(C[NH+]1CCc2sccc2[C@@H]1C1CC1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is AZNQGXMLORZXJG-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H26N2OS/c26-22(24-12-8-18(9-13-24)17-4-2-1-3-5-17)16-25-14-10-21-20(11-15-27-21)23(25)19-6-7-19/h1-5,8,11,15,19,23H,6-7,9-10,12-14,16H2/p+1/t23-/m0/s1.
What are the key properties of 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 379.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 9002745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).