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

C16H17F3N3O2S2+ — CID 9129457

IUPAC2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1c1cccs1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H16F3N3O2S2/c17-16(18,19)9-20-15(24)21-13(23)8-22-5-3-11-10(4-7-26-11)14(22)12-2-1-6-25-12/h1-2,4,6-7,14H,3,5,8-9H2,(H2,20,21,23,24)/p+1/t14-/m0/s1
InChIKeyDVHJMQRHNFXEMK-AWEZNQCLSA-O
MW404.46 g/mol
LogP1.73
Rot. Bonds4

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

2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 9129457) has the molecular formula C16H17F3N3O2S2+ and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID9129457
Molecular FormulaC16H17F3N3O2S2+
Molecular Weight404.46 g/mol
Exact Mass404.07
IUPAC Name2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1c1cccs1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H16F3N3O2S2/c17-16(18,19)9-20-15(24)21-13(23)8-22-5-3-11-10(4-7-26-11)14(22)12-2-1-6-25-12/h1-2,4,6-7,14H,3,5,8-9H2,(H2,20,21,23,24)/p+1/t14-/m0/s1
InChIKeyDVHJMQRHNFXEMK-AWEZNQCLSA-O
XLogP1.73
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide with MolForge

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Related Compounds

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-chlorophenyl)methyl]-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128685
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
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
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-(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-[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-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128759
N-(cyclopentylcarbamoyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9451117
N-methyl-N-[(1S)-1-phenylethyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 11936876
2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9002942

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 9129457) is 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(C[NH+]1CCc2sccc2[C@H]1c1cccs1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is DVHJMQRHNFXEMK-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H16F3N3O2S2/c17-16(18,19)9-20-15(24)21-13(23)8-22-5-3-11-10(4-7-26-11)14(22)12-2-1-6-25-12/h1-2,4,6-7,14H,3,5,8-9H2,(H2,20,21,23,24)/p+1/t14-/m0/s1.
What are the key properties of 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 404.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 9129457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).