(6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C18H13Cl2N5OS — CID 135913299

IUPAC(6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@H](c1c(Cl)cccc1Cl)n1nnnc1N2
InChIInChI=1S/C18H13Cl2N5OS/c19-10-3-1-4-11(20)15(10)17-16-12(21-18-22-23-24-25(17)18)7-9(8-13(16)26)14-5-2-6-27-14/h1-6,9,17H,7-8H2,(H,21,22,24)/t9-,17+/m1/s1
InChIKeyAOQIILXAEICVTE-XLFHBGCDSA-N
MW418.31 g/mol
LogP4.46
Rot. Bonds2

About (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

(6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135913299) has the molecular formula C18H13Cl2N5OS and a molecular weight of 418.31 g/mol. Its IUPAC name is (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135913299
Molecular FormulaC18H13Cl2N5OS
Molecular Weight418.31 g/mol
Exact Mass417.02
IUPAC Name(6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@H](c1c(Cl)cccc1Cl)n1nnnc1N2
InChIInChI=1S/C18H13Cl2N5OS/c19-10-3-1-4-11(20)15(10)17-16-12(21-18-22-23-24-25(17)18)7-9(8-13(16)26)14-5-2-6-27-14/h1-6,9,17H,7-8H2,(H,21,22,24)/t9-,17+/m1/s1
InChIKeyAOQIILXAEICVTE-XLFHBGCDSA-N
XLogP4.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6R,9S)-9-(2-chloro-6-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913372
(6S,9S)-2-amino-9-(4-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913293
2-amino-9-(3-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646417
(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645292
(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
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
(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,9S)-2-amino-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 135914255
9-(3-bromophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646124
4-[(6S,9R)-2-amino-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 135914218
2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646414
(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

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135913299) is (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1c(Cl)cccc1Cl)n1nnnc1N2.
What is the InChIKey of (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is AOQIILXAEICVTE-XLFHBGCDSA-N. The full InChI is InChI=1S/C18H13Cl2N5OS/c19-10-3-1-4-11(20)15(10)17-16-12(21-18-22-23-24-25(17)18)7-9(8-13(16)26)14-5-2-6-27-14/h1-6,9,17H,7-8H2,(H,21,22,24)/t9-,17+/m1/s1.
What are the key properties of (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
(6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 418.31 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(2,6-dichlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135913299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).