6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione

C26H27ClN2O5S — CID 136601978

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccsc4c(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-33-21-7-6-15(12-18(21)27)8-10-26(16-4-2-3-5-16)14-20(30)17(25(32)34-26)13-22-28-19-9-11-35-23(19)24(31)29-22/h6-7,9,11-12,16-17H,2-5,8,10,13-14H2,1H3,(H,28,29,31)
InChIKeyJECGDBYZUCTRAU-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.88
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 136601978) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione
PubChem CID136601978
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccsc4c(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-33-21-7-6-15(12-18(21)27)8-10-26(16-4-2-3-5-16)14-20(30)17(25(32)34-26)13-22-28-19-9-11-35-23(19)24(31)29-22/h6-7,9,11-12,16-17H,2-5,8,10,13-14H2,1H3,(H,28,29,31)
InChIKeyJECGDBYZUCTRAU-UHFFFAOYSA-N
XLogP4.88
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-({6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl}methyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 136152586
2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136152595
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 136493752
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136652625

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 136601978) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccsc4c(=O)[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The InChIKey is JECGDBYZUCTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-33-21-7-6-15(12-18(21)27)8-10-26(16-4-2-3-5-16)14-20(30)17(25(32)34-26)13-22-28-19-9-11-35-23(19)24(31)29-22/h6-7,9,11-12,16-17H,2-5,8,10,13-14H2,1H3,(H,28,29,31).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 515.03 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 136601978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).