6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione

C30H33ClN2O5S — CID 91530663

IUPAC6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
SMILESCc1csc2nc(CC3C(=O)CC(CCc4ccc(OCC5CC5)c(Cl)c4)(C4CCCC4)OC3=O)cc(=O)n12
InChIInChI=1S/C30H33ClN2O5S/c1-18-17-39-29-32-22(14-27(35)33(18)29)13-23-25(34)15-30(38-28(23)36,21-4-2-3-5-21)11-10-19-8-9-26(24(31)12-19)37-16-20-6-7-20/h8-9,12,14,17,20-21,23H,2-7,10-11,13,15-16H2,1H3
InChIKeySJMBLXLGIABMER-UHFFFAOYSA-N
MW569.12 g/mol
LogP5.74
Rot. Bonds9

About 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione

6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione (PubChem CID 91530663) has the molecular formula C30H33ClN2O5S and a molecular weight of 569.12 g/mol. Its IUPAC name is 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
PubChem CID91530663
Molecular FormulaC30H33ClN2O5S
Molecular Weight569.12 g/mol
Exact Mass568.18
IUPAC Name6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
SMILESCc1csc2nc(CC3C(=O)CC(CCc4ccc(OCC5CC5)c(Cl)c4)(C4CCCC4)OC3=O)cc(=O)n12
InChIInChI=1S/C30H33ClN2O5S/c1-18-17-39-29-32-22(14-27(35)33(18)29)13-23-25(34)15-30(38-28(23)36,21-4-2-3-5-21)11-10-19-8-9-26(24(31)12-19)37-16-20-6-7-20/h8-9,12,14,17,20-21,23H,2-7,10-11,13,15-16H2,1H3
InChIKeySJMBLXLGIABMER-UHFFFAOYSA-N
XLogP5.74
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
CID 11365002
7-[(6-{2-[3-Chloro-4-(cyclopropylmethoxy)phenyl]ethyl}-6-cyclopentyl-4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl)methyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 58762603
6-Cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
CID 91278558
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 136633342

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione (CID 91530663) is 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione is Cc1csc2nc(CC3C(=O)CC(CCc4ccc(OCC5CC5)c(Cl)c4)(C4CCCC4)OC3=O)cc(=O)n12.
What is the InChIKey of 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
The InChIKey is SJMBLXLGIABMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5S/c1-18-17-39-29-32-22(14-27(35)33(18)29)13-23-25(34)15-30(38-28(23)36,21-4-2-3-5-21)11-10-19-8-9-26(24(31)12-19)37-16-20-6-7-20/h8-9,12,14,17,20-21,23H,2-7,10-11,13,15-16H2,1H3.
What are the key properties of 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione has a molecular weight of 569.12 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91530663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).