6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C27H28ClN3O4S — CID 68865157

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H28ClN3O4S/c1-34-22-12-11-17(15-20(22)28)13-14-27(19-9-5-6-10-19)16-21(32)23(25(33)35-27)36-26-29-24(30-31-26)18-7-3-2-4-8-18/h2-4,7-8,11-12,15,19,23H,5-6,9-10,13-14,16H2,1H3,(H,29,30,31)
InChIKeyNGPMJPUYSSNHHA-UHFFFAOYSA-N
MW526.06 g/mol
LogP5.67
Rot. Bonds8

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 68865157) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID68865157
Molecular FormulaC27H28ClN3O4S
Molecular Weight526.06 g/mol
Exact Mass525.15
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H28ClN3O4S/c1-34-22-12-11-17(15-20(22)28)13-14-27(19-9-5-6-10-19)16-21(32)23(25(33)35-27)36-26-29-24(30-31-26)18-7-3-2-4-8-18/h2-4,7-8,11-12,15,19,23H,5-6,9-10,13-14,16H2,1H3,(H,29,30,31)
InChIKeyNGPMJPUYSSNHHA-UHFFFAOYSA-N
XLogP5.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.06
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 68865157) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is NGPMJPUYSSNHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-34-22-12-11-17(15-20(22)28)13-14-27(19-9-5-6-10-19)16-21(32)23(25(33)35-27)36-26-29-24(30-31-26)18-7-3-2-4-8-18/h2-4,7-8,11-12,15,19,23H,5-6,9-10,13-14,16H2,1H3,(H,29,30,31).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 526.06 g/mol, XLogP of 5.67, 8 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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 68865157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).