1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one

C28H34N2O5S2 — CID 153012297

IUPAC1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2nc3c(s2)CN(Cc2cc(OC)cc(OC)c2)[C@@H]3C(C)C)cc1
InChIInChI=1S/C28H34N2O5S2/c1-6-37(32,33)24-9-7-19(8-10-24)11-21(31)14-26-29-27-25(36-26)17-30(28(27)18(2)3)16-20-12-22(34-4)15-23(13-20)35-5/h7-10,12-13,15,18,28H,6,11,14,16-17H2,1-5H3/t28-/m1/s1
InChIKeyVAHIKRFKIJJYQH-MUUNZHRXSA-N
MW542.72 g/mol
LogP5.02
Rot. Bonds11

About 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one

1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one (PubChem CID 153012297) has the molecular formula C28H34N2O5S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one
PubChem CID153012297
Molecular FormulaC28H34N2O5S2
Molecular Weight542.72 g/mol
Exact Mass542.19
IUPAC Name1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2nc3c(s2)CN(Cc2cc(OC)cc(OC)c2)[C@@H]3C(C)C)cc1
InChIInChI=1S/C28H34N2O5S2/c1-6-37(32,33)24-9-7-19(8-10-24)11-21(31)14-26-29-27-25(36-26)17-30(28(27)18(2)3)16-20-12-22(34-4)15-23(13-20)35-5/h7-10,12-13,15,18,28H,6,11,14,16-17H2,1-5H3/t28-/m1/s1
InChIKeyVAHIKRFKIJJYQH-MUUNZHRXSA-N
XLogP5.02
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one (CID 153012297) is 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2nc3c(s2)CN(Cc2cc(OC)cc(OC)c2)[C@@H]3C(C)C)cc1.
What is the InChIKey of 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The InChIKey is VAHIKRFKIJJYQH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34N2O5S2/c1-6-37(32,33)24-9-7-19(8-10-24)11-21(31)14-26-29-27-25(36-26)17-30(28(27)18(2)3)16-20-12-22(34-4)15-23(13-20)35-5/h7-10,12-13,15,18,28H,6,11,14,16-17H2,1-5H3/t28-/m1/s1.
What are the key properties of 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one?
1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one has a molecular weight of 542.72 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 153012297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).