(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one

C24H34NO8PS3 — CID 58266126

IUPAC(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCCOP(=O)(CS(=O)(=O)c1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)OCC
InChIInChI=1S/C24H34NO8PS3/c1-4-32-34(27,33-5-2)17-37(30,31)24-16-25-23(35-24)15-22(26)21(14-18-8-6-7-9-18)19-10-12-20(13-11-19)36(3,28)29/h10-13,16,18,21H,4-9,14-15,17H2,1-3H3
InChIKeyRQINDHOHNALQPP-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.02
Rot. Bonds14

About (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one

(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one (PubChem CID 58266126) has the molecular formula C24H34NO8PS3 and a molecular weight of 591.71 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
PubChem CID58266126
Molecular FormulaC24H34NO8PS3
Molecular Weight591.71 g/mol
Exact Mass591.12
IUPAC Name(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCCOP(=O)(CS(=O)(=O)c1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)OCC
InChIInChI=1S/C24H34NO8PS3/c1-4-32-34(27,33-5-2)17-37(30,31)24-16-25-23(35-24)15-22(26)21(14-18-8-6-7-9-18)19-10-12-20(13-11-19)36(3,28)29/h10-13,16,18,21H,4-9,14-15,17H2,1-3H3
InChIKeyRQINDHOHNALQPP-UHFFFAOYSA-N
XLogP5.02
TPSA133.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one (CID 58266126) is (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one is CCOP(=O)(CS(=O)(=O)c1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)OCC.
What is the InChIKey of (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The InChIKey is RQINDHOHNALQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO8PS3/c1-4-32-34(27,33-5-2)17-37(30,31)24-16-25-23(35-24)15-22(26)21(14-18-8-6-7-9-18)19-10-12-20(13-11-19)36(3,28)29/h10-13,16,18,21H,4-9,14-15,17H2,1-3H3.
What are the key properties of (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one has a molecular weight of 591.71 g/mol, XLogP of 5.02, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 58266126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).