methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate

C24H28ClN3O6S — CID 91003953

IUPACmethyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nnc(SC2C(=O)CC(CCc3ccc(OC)c(Cl)c3)(C3CCCC3)OC2=O)n1C
InChIInChI=1S/C24H28ClN3O6S/c1-28-20(22(31)33-3)26-27-23(28)35-19-17(29)13-24(34-21(19)30,15-6-4-5-7-15)11-10-14-8-9-18(32-2)16(25)12-14/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3
InChIKeyIQNRGGVRHUQCLJ-UHFFFAOYSA-N
MW522.02 g/mol
LogP3.80
Rot. Bonds8

About methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate

methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 91003953) has the molecular formula C24H28ClN3O6S and a molecular weight of 522.02 g/mol. Its IUPAC name is methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
PubChem CID91003953
Molecular FormulaC24H28ClN3O6S
Molecular Weight522.02 g/mol
Exact Mass521.14
IUPAC Namemethyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nnc(SC2C(=O)CC(CCc3ccc(OC)c(Cl)c3)(C3CCCC3)OC2=O)n1C
InChIInChI=1S/C24H28ClN3O6S/c1-28-20(22(31)33-3)26-27-23(28)35-19-17(29)13-24(34-21(19)30,15-6-4-5-7-15)11-10-14-8-9-18(32-2)16(25)12-14/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3
InChIKeyIQNRGGVRHUQCLJ-UHFFFAOYSA-N
XLogP3.80
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 11376049
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 11203354
Methyl 5-({6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl}thio)-4-methyl-4H-1,2,4-triazole-3-carboxylate
CID 58762234
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)thio]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
CID 58762632
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 90775823
Methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 90913702
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90934396
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90958449
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91043898
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 91044755
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 91336776
6-(3-chloro-4-methoxyphenethyl)-6-cyclopentyl-4-hydroxy-3-(4-methyl-4H-1,2,4-triazol-3-ylthio)-5,6-dihydropyran-2-one
CID 91338415

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate (CID 91003953) is methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nnc(SC2C(=O)CC(CCc3ccc(OC)c(Cl)c3)(C3CCCC3)OC2=O)n1C.
What is the InChIKey of methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is IQNRGGVRHUQCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6S/c1-28-20(22(31)33-3)26-27-23(28)35-19-17(29)13-24(34-21(19)30,15-6-4-5-7-15)11-10-14-8-9-18(32-2)16(25)12-14/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3.
What are the key properties of methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?
methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 522.02 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 91003953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).