2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide

C31H36ClN5O4S — CID 135663966

IUPAC2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
InChIInChI=1S/C31H36ClN5O4S/c1-6-36(7-2)26(39)17-41-24-13-12-19(14-25(24)40-5)28-27-22(15-31(3,4)16-23(27)38)33-29-34-30(35-37(28)29)42-18-20-10-8-9-11-21(20)32/h8-14,28H,6-7,15-18H2,1-5H3,(H,33,34,35)
InChIKeyYYUZVRLGEVVNOD-UHFFFAOYSA-N
MW610.18 g/mol
LogP6.14
Rot. Bonds10

About 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide

2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide (PubChem CID 135663966) has the molecular formula C31H36ClN5O4S and a molecular weight of 610.18 g/mol. Its IUPAC name is 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
PubChem CID135663966
Molecular FormulaC31H36ClN5O4S
Molecular Weight610.18 g/mol
Exact Mass609.22
IUPAC Name2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
InChIInChI=1S/C31H36ClN5O4S/c1-6-36(7-2)26(39)17-41-24-13-12-19(14-25(24)40-5)28-27-22(15-31(3,4)16-23(27)38)33-29-34-30(35-37(28)29)42-18-20-10-8-9-11-21(20)32/h8-14,28H,6-7,15-18H2,1-5H3,(H,33,34,35)
InChIKeyYYUZVRLGEVVNOD-UHFFFAOYSA-N
XLogP6.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.18
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135663256
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405452
2-[(2-chlorophenyl)methylsulfanyl]-9-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135665037
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663955
9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664425
2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 135827322
(9R)-9-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136882399
9-(3-bromo-5-methoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664068
9-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135663646
2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3954105
2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696080
9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide (CID 135663966) is 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.
What is the InChIKey of 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?
The InChIKey is YYUZVRLGEVVNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O4S/c1-6-36(7-2)26(39)17-41-24-13-12-19(14-25(24)40-5)28-27-22(15-31(3,4)16-23(27)38)33-29-34-30(35-37(28)29)42-18-20-10-8-9-11-21(20)32/h8-14,28H,6-7,15-18H2,1-5H3,(H,33,34,35).
What are the key properties of 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?
2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 610.18 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 135663966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).