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

C25H29NO4S2 — CID 154711426

IUPACtert-butyl (6S,6aR)-6-(3-methylphenyl)-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]2c2cccc(C)c2)cc1
InChIInChI=1S/C25H29NO4S2/c1-17-9-11-21(12-10-17)32(28,29)26-14-20-15-31-16-25(20,23(27)30-24(3,4)5)22(26)19-8-6-7-18(2)13-19/h6-13,15,22H,14,16H2,1-5H3/t22-,25-/m0/s1
InChIKeyZQZKLPKLOAHQTK-DHLKQENFSA-N
MW471.64 g/mol
LogP5.01
Rot. Bonds4

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

tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate (PubChem CID 154711426) has the molecular formula C25H29NO4S2 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
PubChem CID154711426
Molecular FormulaC25H29NO4S2
Molecular Weight471.64 g/mol
Exact Mass471.15
IUPAC Nametert-butyl (6S,6aR)-6-(3-methylphenyl)-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]2c2cccc(C)c2)cc1
InChIInChI=1S/C25H29NO4S2/c1-17-9-11-21(12-10-17)32(28,29)26-14-20-15-31-16-25(20,23(27)30-24(3,4)5)22(26)19-8-6-7-18(2)13-19/h6-13,15,22H,14,16H2,1-5H3/t22-,25-/m0/s1
InChIKeyZQZKLPKLOAHQTK-DHLKQENFSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate (CID 154711426) is tert-butyl (6S,6aR)-6-(3-methylphenyl)-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-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (6S,6aR)-6-(3-methylphenyl)-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]2c2cccc(C)c2)cc1.
What is the InChIKey of tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
The InChIKey is ZQZKLPKLOAHQTK-DHLKQENFSA-N. The full InChI is InChI=1S/C25H29NO4S2/c1-17-9-11-21(12-10-17)32(28,29)26-14-20-15-31-16-25(20,23(27)30-24(3,4)5)22(26)19-8-6-7-18(2)13-19/h6-13,15,22H,14,16H2,1-5H3/t22-,25-/m0/s1.
What are the key properties of tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate?
tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 5.01, 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-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate is sourced from PubChem (CID 154711426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).