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

C31H33N3O4S2 — CID 99731966

IUPAC2-[(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
SMILESCOc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C31H33N3O4S2/c1-22-20-32(16-17-34(22)40(36,37)27-12-9-23-5-3-4-6-25(23)19-27)30(35)21-33-15-13-29-28(14-18-39-29)31(33)24-7-10-26(38-2)11-8-24/h3-12,14,18-19,22,31H,13,15-17,20-21H2,1-2H3/t22-,31+/m0/s1
InChIKeySOZXPTMKMWYRBL-WKRVVKTRSA-N
MW575.76 g/mol
LogP4.78
Rot. Bonds6

About 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

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 (PubChem CID 99731966) has the molecular formula C31H33N3O4S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID99731966
Molecular FormulaC31H33N3O4S2
Molecular Weight575.76 g/mol
Exact Mass575.19
IUPAC Name2-[(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
SMILESCOc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C31H33N3O4S2/c1-22-20-32(16-17-34(22)40(36,37)27-12-9-23-5-3-4-6-25(23)19-27)30(35)21-33-15-13-29-28(14-18-39-29)31(33)24-7-10-26(38-2)11-8-24/h3-12,14,18-19,22,31H,13,15-17,20-21H2,1-2H3/t22-,31+/m0/s1
InChIKeySOZXPTMKMWYRBL-WKRVVKTRSA-N
XLogP4.78
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
1-[(2R)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 98637783
2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
CID 46078143
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93007973
1-[(2S)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 99731529
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-[(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-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
CID 98396583
1-[(3S)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731395
1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is SOZXPTMKMWYRBL-WKRVVKTRSA-N. The full InChI is InChI=1S/C31H33N3O4S2/c1-22-20-32(16-17-34(22)40(36,37)27-12-9-23-5-3-4-6-25(23)19-27)30(35)21-33-15-13-29-28(14-18-39-29)31(33)24-7-10-26(38-2)11-8-24/h3-12,14,18-19,22,31H,13,15-17,20-21H2,1-2H3/t22-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.76 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99731966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).