N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

C20H17ClN3OS2+ — CID 9128759

IUPACN-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1c1cccs1
InChIInChI=1S/C20H16ClN3OS2/c21-14-4-3-13(11-22)16(10-14)23-19(25)12-24-7-5-17-15(6-9-27-17)20(24)18-2-1-8-26-18/h1-4,6,8-10,20H,5,7,12H2,(H,23,25)/p+1/t20-/m1/s1
InChIKeyCWILRIWVZAKYJQ-HXUWFJFHSA-O
MW414.96 g/mol
LogP3.50
Rot. Bonds4

About N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 9128759) has the molecular formula C20H17ClN3OS2+ and a molecular weight of 414.96 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID9128759
Molecular FormulaC20H17ClN3OS2+
Molecular Weight414.96 g/mol
Exact Mass414.05
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1c1cccs1
InChIInChI=1S/C20H16ClN3OS2/c21-14-4-3-13(11-22)16(10-14)23-19(25)12-24-7-5-17-15(6-9-27-17)20(24)18-2-1-8-26-18/h1-4,6,8-10,20H,5,7,12H2,(H,23,25)/p+1/t20-/m1/s1
InChIKeyCWILRIWVZAKYJQ-HXUWFJFHSA-O
XLogP3.50
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide 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

N-(2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128745
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128880
N-[(4-chlorophenyl)methyl]-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128685
2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9128893
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 9002026
N-pentan-3-yl-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129034
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999938
N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 11936874
N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9390056
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129252
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129249
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002580

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 9128759) is N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1c1cccs1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is CWILRIWVZAKYJQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H16ClN3OS2/c21-14-4-3-13(11-22)16(10-14)23-19(25)12-24-7-5-17-15(6-9-27-17)20(24)18-2-1-8-26-18/h1-4,6,8-10,20H,5,7,12H2,(H,23,25)/p+1/t20-/m1/s1.
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 414.96 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 9128759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).