2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide

C18H19Cl2N2OS+ — CID 9002026

IUPAC2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@@H]1C1CC1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2OS/c19-12-3-4-14(20)15(9-12)21-17(23)10-22-7-5-16-13(6-8-24-16)18(22)11-1-2-11/h3-4,6,8-9,11,18H,1-2,5,7,10H2,(H,21,23)/p+1/t18-/m0/s1
InChIKeyHHGXIDUTQGCLJN-SFHVURJKSA-O
MW382.34 g/mol
LogP3.59
Rot. Bonds4

About 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide

2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 9002026) has the molecular formula C18H19Cl2N2OS+ and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
PubChem CID9002026
Molecular FormulaC18H19Cl2N2OS+
Molecular Weight382.34 g/mol
Exact Mass381.06
IUPAC Name2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@@H]1C1CC1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2OS/c19-12-3-4-14(20)15(9-12)21-17(23)10-22-7-5-16-13(6-8-24-16)18(22)11-1-2-11/h3-4,6,8-9,11,18H,1-2,5,7,10H2,(H,21,23)/p+1/t18-/m0/s1
InChIKeyHHGXIDUTQGCLJN-SFHVURJKSA-O
XLogP3.59
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9001884
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
N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002033
N-(4-acetamidophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002242
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
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-(1,3-benzodioxol-5-yl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002061
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
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-(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
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002304

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]-N-(2,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide (CID 9002026) is 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide is O=C(C[NH+]1CCc2sccc2[C@@H]1C1CC1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide?
The InChIKey is HHGXIDUTQGCLJN-SFHVURJKSA-O. The full InChI is InChI=1S/C18H18Cl2N2OS/c19-12-3-4-14(20)15(9-12)21-17(23)10-22-7-5-16-13(6-8-24-16)18(22)11-1-2-11/h3-4,6,8-9,11,18H,1-2,5,7,10H2,(H,21,23)/p+1/t18-/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]-N-(2,5-dichlorophenyl)acetamide?
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 382.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 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]-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 9002026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).