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

C29H39ClN4O6S — CID 58762261

IUPAC2-[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
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(C)n3CCN3CCOCC3)C(=O)O2)cc1Cl
InChIInChI=1S/C29H39ClN4O6S/c1-19-31-32-28(34(19)11-10-33-12-14-39-15-13-33)41-26-23(35)18-29(40-27(26)36,21-6-4-5-7-21)9-8-20-16-22(30)25(38-3)17-24(20)37-2/h16-17,21,35H,4-15,18H2,1-3H3
InChIKeyFTCSCOLYPRHOQI-UHFFFAOYSA-N
MW607.17 g/mol
LogP4.96
Rot. Bonds11

About 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

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 (PubChem CID 58762261) has the molecular formula C29H39ClN4O6S and a molecular weight of 607.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58762261
Molecular FormulaC29H39ClN4O6S
Molecular Weight607.17 g/mol
Exact Mass606.23
IUPAC Name2-[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
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(C)n3CCN3CCOCC3)C(=O)O2)cc1Cl
InChIInChI=1S/C29H39ClN4O6S/c1-19-31-32-28(34(19)11-10-33-12-14-39-15-13-33)41-26-23(35)18-29(40-27(26)36,21-6-4-5-7-21)9-8-20-16-22(30)25(38-3)17-24(20)37-2/h16-17,21,35H,4-15,18H2,1-3H3
InChIKeyFTCSCOLYPRHOQI-UHFFFAOYSA-N
XLogP4.96
TPSA108.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.17
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
6-Chloro-4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 60366826
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
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-[[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
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
CID 58762708
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one
CID 58762728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(C)n3CCN3CCOCC3)C(=O)O2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is FTCSCOLYPRHOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O6S/c1-19-31-32-28(34(19)11-10-33-12-14-39-15-13-33)41-26-23(35)18-29(40-27(26)36,21-6-4-5-7-21)9-8-20-16-22(30)25(38-3)17-24(20)37-2/h16-17,21,35H,4-15,18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 607.17 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).