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

C31H39N3O4S2 — CID 98637880

IUPAC1-[(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
SMILESCOc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C31H39N3O4S2/c1-22-20-32(17-18-34(22)40(36,37)26-12-8-24(9-13-26)31(2,3)4)29(35)21-33-16-14-28-27(15-19-39-28)30(33)23-6-10-25(38-5)11-7-23/h6-13,15,19,22,30H,14,16-18,20-21H2,1-5H3/t22-,30-/m1/s1
InChIKeyFRCJWUHSOQLHPW-YKGWIAGDSA-N
MW581.80 g/mol
LogP4.92
Rot. Bonds6

About 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

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 (PubChem CID 98637880) has the molecular formula C31H39N3O4S2 and a molecular weight of 581.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID98637880
Molecular FormulaC31H39N3O4S2
Molecular Weight581.80 g/mol
Exact Mass581.24
IUPAC Name1-[(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
SMILESCOc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C31H39N3O4S2/c1-22-20-32(17-18-34(22)40(36,37)26-12-8-24(9-13-26)31(2,3)4)29(35)21-33-16-14-28-27(15-19-39-28)30(33)23-6-10-25(38-5)11-7-23/h6-13,15,19,22,30H,14,16-18,20-21H2,1-5H3/t22-,30-/m1/s1
InChIKeyFRCJWUHSOQLHPW-YKGWIAGDSA-N
XLogP4.92
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.80
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-[(3S)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98342572
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078128
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-[(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-[(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-[(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
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98637865
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
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-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129446816
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[C@H](C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is FRCJWUHSOQLHPW-YKGWIAGDSA-N. The full InChI is InChI=1S/C31H39N3O4S2/c1-22-20-32(17-18-34(22)40(36,37)26-12-8-24(9-13-26)31(2,3)4)29(35)21-33-16-14-28-27(15-19-39-28)30(33)23-6-10-25(38-5)11-7-23/h6-13,15,19,22,30H,14,16-18,20-21H2,1-5H3/t22-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.80 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98637880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).