2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one

C25H33ClN4O5S — CID 142935321

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
SMILESCNCc1nnc(SC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1C
InChIInChI=1S/C25H33ClN4O5S/c1-27-14-21-28-29-24(30(21)2)36-22-18(31)13-25(35-23(22)32,16-7-5-6-8-16)10-9-15-11-17(26)20(34-4)12-19(15)33-3/h11-12,16,27,31H,5-10,13-14H2,1-4H3
InChIKeyOMBVVFBYDSSRIU-UHFFFAOYSA-N
MW537.08 g/mol
LogP4.58
Rot. Bonds10

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one (PubChem CID 142935321) has the molecular formula C25H33ClN4O5S and a molecular weight of 537.08 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
PubChem CID142935321
Molecular FormulaC25H33ClN4O5S
Molecular Weight537.08 g/mol
Exact Mass536.19
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
SMILESCNCc1nnc(SC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1C
InChIInChI=1S/C25H33ClN4O5S/c1-27-14-21-28-29-24(30(21)2)36-22-18(31)13-25(35-23(22)32,16-7-5-6-8-16)10-9-15-11-17(26)20(34-4)12-19(15)33-3/h11-12,16,27,31H,5-10,13-14H2,1-4H3
InChIKeyOMBVVFBYDSSRIU-UHFFFAOYSA-N
XLogP4.58
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one with MolForge

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Related Compounds

2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-3-ylsulfanyl)-3H-pyran-6-one
CID 54689551
2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
CID 54689562
2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-5-[1-(2-dimethylaminoethyl)tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one
CID 54689563
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
CID 57527273
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
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
CID 58762261
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-({5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-4-hydroxy-5,6-dihydro-2H-pyran-2-one
CID 58762297
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 58762582
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
CID 58762614
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
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762678
methyl 5-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate
CID 58762689

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one (CID 142935321) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one is CNCc1nnc(SC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1C.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?
The InChIKey is OMBVVFBYDSSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O5S/c1-27-14-21-28-29-24(30(21)2)36-22-18(31)13-25(35-23(22)32,16-7-5-6-8-16)10-9-15-11-17(26)20(34-4)12-19(15)33-3/h11-12,16,27,31H,5-10,13-14H2,1-4H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one has a molecular weight of 537.08 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 142935321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).