(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

C22H22N4OS2 — CID 135884776

IUPAC(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@@H]2c1cccs1
InChIInChI=1S/C22H22N4OS2/c1-22(2)11-15-18(16(27)12-22)19(17-9-6-10-28-17)26-20(23-15)24-21(25-26)29-13-14-7-4-3-5-8-14/h3-10,19H,11-13H2,1-2H3,(H,23,24,25)/t19-/m1/s1
InChIKeyBREWKTFVMHVXND-LJQANCHMSA-N
MW422.58 g/mol
LogP5.29
Rot. Bonds4

About (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

(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 (PubChem CID 135884776) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135884776
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@@H]2c1cccs1
InChIInChI=1S/C22H22N4OS2/c1-22(2)11-15-18(16(27)12-22)19(17-9-6-10-28-17)26-20(23-15)24-21(25-26)29-13-14-7-4-3-5-8-14/h3-10,19H,11-13H2,1-2H3,(H,23,24,25)/t19-/m1/s1
InChIKeyBREWKTFVMHVXND-LJQANCHMSA-N
XLogP5.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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-[(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
(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136828450
2-benzylsulfanyl-9-(2-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4890384
2-benzylsulfanyl-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3380567
(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136695883
(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806909
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935400
(9S)-2-[(4-chlorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761831
6,6-dimethyl-9-phenyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553718
(9S)-2-ethylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611563
2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135793729

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@@H]2c1cccs1.
What is the InChIKey of (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?
The InChIKey is BREWKTFVMHVXND-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-22(2)11-15-18(16(27)12-22)19(17-9-6-10-28-17)26-20(23-15)24-21(25-26)29-13-14-7-4-3-5-8-14/h3-10,19H,11-13H2,1-2H3,(H,23,24,25)/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.58 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135884776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).