(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H22N4OS — CID 2029973

IUPAC(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc([C@@H]2[C@H]3C(=O)C[C@H](c4cccs4)C=C3Nc3ncnn32)cc1
InChIInChI=1S/C22H22N4OS/c1-13(2)14-5-7-15(8-6-14)21-20-17(25-22-23-12-24-26(21)22)10-16(11-18(20)27)19-4-3-9-28-19/h3-10,12-13,16,20-21H,11H2,1-2H3,(H,23,24,25)/t16-,20-,21-/m1/s1
InChIKeyYMXXGTIEQHGCFV-MAODMQOUSA-N
MW390.51 g/mol
LogP4.73
Rot. Bonds3

About (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2029973) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2029973
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc([C@@H]2[C@H]3C(=O)C[C@H](c4cccs4)C=C3Nc3ncnn32)cc1
InChIInChI=1S/C22H22N4OS/c1-13(2)14-5-7-15(8-6-14)21-20-17(25-22-23-12-24-26(21)22)10-16(11-18(20)27)19-4-3-9-28-19/h3-10,12-13,16,20-21H,11H2,1-2H3,(H,23,24,25)/t16-,20-,21-/m1/s1
InChIKeyYMXXGTIEQHGCFV-MAODMQOUSA-N
XLogP4.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,8aS,9R)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038049
(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038045
(6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611420
(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033706
(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033781
9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4195585
propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4751006
6-(4-fluorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5077915
(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 7008597
(7S)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899092
6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646404
(6S,9R)-9-(4-methoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611451

Frequently Asked Questions

What is the IUPAC name of (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2029973) is (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc([C@@H]2[C@H]3C(=O)C[C@H](c4cccs4)C=C3Nc3ncnn32)cc1.
What is the InChIKey of (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YMXXGTIEQHGCFV-MAODMQOUSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13(2)14-5-7-15(8-6-14)21-20-17(25-22-23-12-24-26(21)22)10-16(11-18(20)27)19-4-3-9-28-19/h3-10,12-13,16,20-21H,11H2,1-2H3,(H,23,24,25)/t16-,20-,21-/m1/s1.
What are the key properties of (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 390.51 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2029973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).