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

C21H26N3O2S2+ — CID 9002727

IUPAC2-[(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
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H25N3O2S2/c25-19(22-8-10-23(11-9-22)21(26)18-2-1-12-27-18)14-24-7-5-17-16(6-13-28-17)20(24)15-3-4-15/h1-2,6,12-13,15,20H,3-5,7-11,14H2/p+1/t20-/m1/s1
InChIKeyUAAXDIRNGXWYDO-HXUWFJFHSA-O
MW416.59 g/mol
LogP1.69
Rot. Bonds4

About 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

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 (PubChem CID 9002727) has the molecular formula C21H26N3O2S2+ and a molecular weight of 416.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID9002727
Molecular FormulaC21H26N3O2S2+
Molecular Weight416.59 g/mol
Exact Mass416.15
IUPAC Name2-[(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
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H25N3O2S2/c25-19(22-8-10-23(11-9-22)21(26)18-2-1-12-27-18)14-24-7-5-17-16(6-13-28-17)20(24)15-3-4-15/h1-2,6,12-13,15,20H,3-5,7-11,14H2/p+1/t20-/m1/s1
InChIKeyUAAXDIRNGXWYDO-HXUWFJFHSA-O
XLogP1.69
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8543374
2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40927608
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9002279
N-[(2-chlorophenyl)methyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002031
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
N-(3-cyanophenyl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002056
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 93003539
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 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?
The InChIKey is UAAXDIRNGXWYDO-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H25N3O2S2/c25-19(22-8-10-23(11-9-22)21(26)18-2-1-12-27-18)14-24-7-5-17-16(6-13-28-17)20(24)15-3-4-15/h1-2,6,12-13,15,20H,3-5,7-11,14H2/p+1/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 416.59 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9002727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).