methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate

C22H26N4O3S — CID 135904714

IUPACmethyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2
InChIInChI=1S/C22H26N4O3S/c1-12(2)14-5-7-15(8-6-14)20-19-16(9-13(3)10-17(19)27)23-21-24-22(25-26(20)21)30-11-18(28)29-4/h5-8,12-13,20H,9-11H2,1-4H3,(H,23,24,25)/t13-,20-/m1/s1
InChIKeyJDTCOQGBKJLNKV-ZUOKHONESA-N
MW426.54 g/mol
LogP3.93
Rot. Bonds5

About methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate

methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate (PubChem CID 135904714) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
PubChem CID135904714
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Namemethyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2
InChIInChI=1S/C22H26N4O3S/c1-12(2)14-5-7-15(8-6-14)20-19-16(9-13(3)10-17(19)27)23-21-24-22(25-26(20)21)30-11-18(28)29-4/h5-8,12-13,20H,9-11H2,1-4H3,(H,23,24,25)/t13-,20-/m1/s1
InChIKeyJDTCOQGBKJLNKV-ZUOKHONESA-N
XLogP3.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(6R,9S)-2-ethylsulfanyl-6-methyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904658
(6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904601
(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904599
(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904621
(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934293
(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904694
2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160621
(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904687
6,6-dimethyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4893407
(6S,9S)-9-(4-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750736
(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881708
(6R,9S)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate (CID 135904714) is methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2.
What is the InChIKey of methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The InChIKey is JDTCOQGBKJLNKV-ZUOKHONESA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-12(2)14-5-7-15(8-6-14)20-19-16(9-13(3)10-17(19)27)23-21-24-22(25-26(20)21)30-11-18(28)29-4/h5-8,12-13,20H,9-11H2,1-4H3,(H,23,24,25)/t13-,20-/m1/s1.
What are the key properties of methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate has a molecular weight of 426.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135904714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).