(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H20N4O3S — CID 135913435

IUPAC(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c1OC
InChIInChI=1S/C21H20N4O3S/c1-27-16-6-3-5-13(20(16)28-2)19-18-14(24-21-22-11-23-25(19)21)9-12(10-15(18)26)17-7-4-8-29-17/h3-8,11-12,19H,9-10H2,1-2H3,(H,22,23,24)/t12-,19-/m0/s1
InChIKeyRCLXBMLTNAGKJS-BUXKBTBVSA-N
MW408.48 g/mol
LogP3.77
Rot. Bonds4

About (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135913435) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135913435
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c1OC
InChIInChI=1S/C21H20N4O3S/c1-27-16-6-3-5-13(20(16)28-2)19-18-14(24-21-22-11-23-25(19)21)9-12(10-15(18)26)17-7-4-8-29-17/h3-8,11-12,19H,9-10H2,1-2H3,(H,22,23,24)/t12-,19-/m0/s1
InChIKeyRCLXBMLTNAGKJS-BUXKBTBVSA-N
XLogP3.77
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[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

(6S,9R)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913434
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676445
(6R,9S)-9-naphthalen-1-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611458
(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135552899
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944
(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
2-[2-[(6S,9S)-8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]phenoxy]acetic acid
CID 135913317
2-[(6S,9S)-8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135913323
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913717
(6S,9R)-9-phenyl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135795067
9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646159
(6S,9R)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913418

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135913435) is (6S,9S)-9-(2,3-dimethoxyphenyl)-6-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 (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c1OC.
What is the InChIKey of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is RCLXBMLTNAGKJS-BUXKBTBVSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-27-16-6-3-5-13(20(16)28-2)19-18-14(24-21-22-11-23-25(19)21)9-12(10-15(18)26)17-7-4-8-29-17/h3-8,11-12,19H,9-10H2,1-2H3,(H,22,23,24)/t12-,19-/m0/s1.
What are the key properties of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 408.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135913435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).