1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C31H33N3O3S2 — CID 99731943

IUPAC1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C31H33N3O3S2/c1-22-7-9-25(10-8-22)31-28-14-18-38-29(28)13-15-33(31)21-30(35)32-16-17-34(23(2)20-32)39(36,37)27-12-11-24-5-3-4-6-26(24)19-27/h3-12,14,18-19,23,31H,13,15-17,20-21H2,1-2H3/t23-,31+/m0/s1
InChIKeyQHXVJVWXUASHAI-GTYOFVGBSA-N
MW559.76 g/mol
LogP5.08
Rot. Bonds5

About 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 99731943) has the molecular formula C31H33N3O3S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID99731943
Molecular FormulaC31H33N3O3S2
Molecular Weight559.76 g/mol
Exact Mass559.20
IUPAC Name1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C31H33N3O3S2/c1-22-7-9-25(10-8-22)31-28-14-18-38-29(28)13-15-33(31)21-30(35)32-16-17-34(23(2)20-32)39(36,37)27-12-11-24-5-3-4-6-26(24)19-27/h3-12,14,18-19,23,31H,13,15-17,20-21H2,1-2H3/t23-,31+/m0/s1
InChIKeyQHXVJVWXUASHAI-GTYOFVGBSA-N
XLogP5.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]ethanone
CID 99731966
1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98438173
1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98637880
1-[4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078146
2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 46078177
1-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98195117
1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730973
1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 42876109
2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one
CID 93008012
1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 93008042
2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 98193724
1-[(3S)-4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93007948

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 99731943) is 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)C2)cc1.
What is the InChIKey of 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is QHXVJVWXUASHAI-GTYOFVGBSA-N. The full InChI is InChI=1S/C31H33N3O3S2/c1-22-7-9-25(10-8-22)31-28-14-18-38-29(28)13-15-33(31)21-30(35)32-16-17-34(23(2)20-32)39(36,37)27-12-11-24-5-3-4-6-26(24)19-27/h3-12,14,18-19,23,31H,13,15-17,20-21H2,1-2H3/t23-,31+/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 559.76 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 99731943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).