tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate

C24H26FNO4S2 — CID 154712455

IUPACtert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC3=CSC[C@@]3(C(=O)OC(C)(C)C)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H26FNO4S2/c1-16-5-11-20(12-6-16)32(28,29)26-13-18-14-31-15-24(18,22(27)30-23(2,3)4)21(26)17-7-9-19(25)10-8-17/h5-12,14,21H,13,15H2,1-4H3/t21-,24-/m0/s1
InChIKeyDTZJWMQIVFIBGA-URXFXBBRSA-N
MW475.61 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate

tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate (PubChem CID 154712455) has the molecular formula C24H26FNO4S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
PubChem CID154712455
Molecular FormulaC24H26FNO4S2
Molecular Weight475.61 g/mol
Exact Mass475.13
IUPAC Nametert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC3=CSC[C@@]3(C(=O)OC(C)(C)C)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H26FNO4S2/c1-16-5-11-20(12-6-16)32(28,29)26-13-18-14-31-15-24(18,22(27)30-23(2,3)4)21(26)17-7-9-19(25)10-8-17/h5-12,14,21H,13,15H2,1-4H3/t21-,24-/m0/s1
InChIKeyDTZJWMQIVFIBGA-URXFXBBRSA-N
XLogP4.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid
CID 58360964
(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
CID 58360978
(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58360982
(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid
CID 58360994
(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58361013
(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 58361032
(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
CID 58361069
(2R,3R,4S,5R)-5-butyl-4-butylsulfanyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 89518488
tert-butyl (6S,6aS)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
CID 72190327
diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 102527736
3-[5-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
CID 22250457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate (CID 154712455) is tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate is Cc1ccc(S(=O)(=O)N2CC3=CSC[C@@]3(C(=O)OC(C)(C)C)[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
The InChIKey is DTZJWMQIVFIBGA-URXFXBBRSA-N. The full InChI is InChI=1S/C24H26FNO4S2/c1-16-5-11-20(12-6-16)32(28,29)26-13-18-14-31-15-24(18,22(27)30-23(2,3)4)21(26)17-7-9-19(25)10-8-17/h5-12,14,21H,13,15H2,1-4H3/t21-,24-/m0/s1.
What are the key properties of tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate is sourced from PubChem (CID 154712455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).