(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

C20H17ClN4OS2 — CID 136761831

IUPAC(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
SMILESO=C1CCCC2=C1[C@@H](c1cccs1)n1nc(SCc3ccc(Cl)cc3)nc1N2
InChIInChI=1S/C20H17ClN4OS2/c21-13-8-6-12(7-9-13)11-28-20-23-19-22-14-3-1-4-15(26)17(14)18(25(19)24-20)16-5-2-10-27-16/h2,5-10,18H,1,3-4,11H2,(H,22,23,24)/t18-/m1/s1
InChIKeyNRXZLRQOWQBRAK-GOSISDBHSA-N
MW428.97 g/mol
LogP5.31
Rot. Bonds4

About (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

(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 (PubChem CID 136761831) has the molecular formula C20H17ClN4OS2 and a molecular weight of 428.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136761831
Molecular FormulaC20H17ClN4OS2
Molecular Weight428.97 g/mol
Exact Mass428.05
IUPAC Name(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
SMILESO=C1CCCC2=C1[C@@H](c1cccs1)n1nc(SCc3ccc(Cl)cc3)nc1N2
InChIInChI=1S/C20H17ClN4OS2/c21-13-8-6-12(7-9-13)11-28-20-23-19-22-14-3-1-4-15(26)17(14)18(25(19)24-20)16-5-2-10-27-16/h2,5-10,18H,1,3-4,11H2,(H,22,23,24)/t18-/m1/s1
InChIKeyNRXZLRQOWQBRAK-GOSISDBHSA-N
XLogP5.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135468967
(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
2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3450578
(9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761623
(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
9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135936444
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
(9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136878386
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761633
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727
(9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136793332

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCC2=C1[C@@H](c1cccs1)n1nc(SCc3ccc(Cl)cc3)nc1N2.
What is the InChIKey of (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?
The InChIKey is NRXZLRQOWQBRAK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17ClN4OS2/c21-13-8-6-12(7-9-13)11-28-20-23-19-22-14-3-1-4-15(26)17(14)18(25(19)24-20)16-5-2-10-27-16/h2,5-10,18H,1,3-4,11H2,(H,22,23,24)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.97 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136761831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).