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

C31H38FN3O3S2 — CID 129446816

IUPAC1-[(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
SMILESC[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H38FN3O3S2/c1-22-21-34(17-18-35(22)40(37,38)26-10-8-24(9-11-26)31(2,3)4)29(36)13-16-33-15-12-28-27(14-19-39-28)30(33)23-6-5-7-25(32)20-23/h5-11,14,19-20,22,30H,12-13,15-18,21H2,1-4H3/t22-,30+/m0/s1
InChIKeyYFGKOZWXRWYBSB-SMSORMJASA-N
MW583.80 g/mol
LogP5.44
Rot. Bonds6

About 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

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 (PubChem CID 129446816) has the molecular formula C31H38FN3O3S2 and a molecular weight of 583.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID129446816
Molecular FormulaC31H38FN3O3S2
Molecular Weight583.80 g/mol
Exact Mass583.23
IUPAC Name1-[(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
SMILESC[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H38FN3O3S2/c1-22-21-34(17-18-35(22)40(37,38)26-10-8-24(9-11-26)31(2,3)4)29(36)13-16-33-15-12-28-27(14-19-39-28)30(33)23-6-5-7-25(32)20-23/h5-11,14,19-20,22,30H,12-13,15-18,21H2,1-4H3/t22-,30+/m0/s1
InChIKeyYFGKOZWXRWYBSB-SMSORMJASA-N
XLogP5.44
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98372031
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
3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 46078591
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98193691
(2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 98437734
1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008685
3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46078601
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-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078578
N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide
CID 46078629
(2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
CID 93008629
(2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 99731928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is YFGKOZWXRWYBSB-SMSORMJASA-N. The full InChI is InChI=1S/C31H38FN3O3S2/c1-22-21-34(17-18-35(22)40(37,38)26-10-8-24(9-11-26)31(2,3)4)29(36)13-16-33-15-12-28-27(14-19-39-28)30(33)23-6-5-7-25(32)20-23/h5-11,14,19-20,22,30H,12-13,15-18,21H2,1-4H3/t22-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.80 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129446816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).