(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H21ClN4OS2 — CID 1405926

IUPAC(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1[C@@H]2c1cccs1
InChIInChI=1S/C22H21ClN4OS2/c1-22(2)10-15-18(16(28)11-22)19(17-8-5-9-29-17)27-20(24-15)25-21(26-27)30-12-13-6-3-4-7-14(13)23/h3-9,19H,10-12H2,1-2H3,(H,24,25,26)/t19-/m1/s1
InChIKeyHEVHLIODMACYFP-LJQANCHMSA-N
MW457.02 g/mol
LogP5.94
Rot. Bonds4

About (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 1405926) has the molecular formula C22H21ClN4OS2 and a molecular weight of 457.02 g/mol. Its IUPAC name is (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID1405926
Molecular FormulaC22H21ClN4OS2
Molecular Weight457.02 g/mol
Exact Mass456.08
IUPAC Name(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1[C@@H]2c1cccs1
InChIInChI=1S/C22H21ClN4OS2/c1-22(2)10-15-18(16(28)11-22)19(17-8-5-9-29-17)27-20(24-15)25-21(26-27)30-12-13-6-3-4-7-14(13)23/h3-9,19H,10-12H2,1-2H3,(H,24,25,26)/t19-/m1/s1
InChIKeyHEVHLIODMACYFP-LJQANCHMSA-N
XLogP5.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806815
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135884776
(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
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
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
9-[4-[(2-chloro-6-fluorophenyl)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 135790118
(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]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790119
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
(9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806997
(9S)-9-(3-chlorophenyl)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807075
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806798

Frequently Asked Questions

What is the IUPAC name of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 1405926) is (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1[C@@H]2c1cccs1.
What is the InChIKey of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HEVHLIODMACYFP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClN4OS2/c1-22(2)10-15-18(16(28)11-22)19(17-8-5-9-29-17)27-20(24-15)25-21(26-27)30-12-13-6-3-4-7-14(13)23/h3-9,19H,10-12H2,1-2H3,(H,24,25,26)/t19-/m1/s1.
What are the key properties of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 457.02 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 1405926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).