6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione

C26H31ClN4O4S — CID 10482145

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(SC3=NC4N=C(C)C=C(C)N4N3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H31ClN4O4S/c1-15-12-16(2)31-24(28-15)29-25(30-31)36-22-20(32)14-26(35-23(22)33,18-6-4-5-7-18)11-10-17-8-9-21(34-3)19(27)13-17/h8-9,12-13,18,22,24H,4-7,10-11,14H2,1-3H3,(H,29,30)
InChIKeyLNANRHKFXXJMSU-UHFFFAOYSA-N
MW531.08 g/mol
LogP4.67
Rot. Bonds6

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione (PubChem CID 10482145) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
PubChem CID10482145
Molecular FormulaC26H31ClN4O4S
Molecular Weight531.08 g/mol
Exact Mass530.18
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(SC3=NC4N=C(C)C=C(C)N4N3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H31ClN4O4S/c1-15-12-16(2)31-24(28-15)29-25(30-31)36-22-20(32)14-26(35-23(22)33,18-6-4-5-7-18)11-10-17-8-9-21(34-3)19(27)13-17/h8-9,12-13,18,22,24H,4-7,10-11,14H2,1-3H3,(H,29,30)
InChIKeyLNANRHKFXXJMSU-UHFFFAOYSA-N
XLogP4.67
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione with MolForge

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Related Compounds

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91158115
6-Cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione
CID 91462054
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione
CID 136629743

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione (CID 10482145) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(SC3=NC4N=C(C)C=C(C)N4N3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is LNANRHKFXXJMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-15-12-16(2)31-24(28-15)29-25(30-31)36-22-20(32)14-26(35-23(22)33,18-6-4-5-7-18)11-10-17-8-9-21(34-3)19(27)13-17/h8-9,12-13,18,22,24H,4-7,10-11,14H2,1-3H3,(H,29,30).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 531.08 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 10482145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).