1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one

C40H50N2O6S4 — CID 160934925

IUPAC1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1
InChIInChI=1S/2C20H25NO3S2/c2*1-4-26(23,24)18-7-5-14(6-8-18)9-16(22)11-17-10-15-12-21-19(13(2)3)20(15)25-17/h2*5-8,10,13,19,21H,4,9,11-12H2,1-3H3
InChIKeySTTGIJQGFMSTBY-UHFFFAOYSA-N
MW783.12 g/mol
LogP7.39
Rot. Bonds14

About 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one

1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one (PubChem CID 160934925) has the molecular formula C40H50N2O6S4 and a molecular weight of 783.12 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one
PubChem CID160934925
Molecular FormulaC40H50N2O6S4
Molecular Weight783.12 g/mol
Exact Mass782.26
IUPAC Name1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1
InChIInChI=1S/2C20H25NO3S2/c2*1-4-26(23,24)18-7-5-14(6-8-18)9-16(22)11-17-10-15-12-21-19(13(2)3)20(15)25-17/h2*5-8,10,13,19,21H,4,9,11-12H2,1-3H3
InChIKeySTTGIJQGFMSTBY-UHFFFAOYSA-N
XLogP7.39
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.12
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one (CID 160934925) is 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one?
The InChIKey is STTGIJQGFMSTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25NO3S2/c2*1-4-26(23,24)18-7-5-14(6-8-18)9-16(22)11-17-10-15-12-21-19(13(2)3)20(15)25-17/h2*5-8,10,13,19,21H,4,9,11-12H2,1-3H3.
What are the key properties of 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one?
1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one has a molecular weight of 783.12 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one is sourced from PubChem (CID 160934925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).