12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile

C18H14N2OS — CID 178081754

IUPAC12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C18H14N2OS/c1-21-13-7-5-11(6-8-13)15-9-12(10-19)20-18-17(15)14-3-2-4-16(14)22-18/h5-9H,2-4H2,1H3
InChIKeyLTMTYPARVYTLQO-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.33
Rot. Bonds2

About 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile

12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile (PubChem CID 178081754) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile
PubChem CID178081754
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C18H14N2OS/c1-21-13-7-5-11(6-8-13)15-9-12(10-19)20-18-17(15)14-3-2-4-16(14)22-18/h5-9H,2-4H2,1H3
InChIKeyLTMTYPARVYTLQO-UHFFFAOYSA-N
XLogP4.33
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61026330
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
6-(4-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,10(14)-tetraen-8-one
CID 16637395
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
(2S)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7807642
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
12-(3,5-dimethoxyphenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9196176
2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2285712
2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032
N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134152595
4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4011999

Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile?
The IUPAC name of 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile (CID 178081754) is 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile.
What is the SMILES notation for 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile?
The canonical SMILES for 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile is COc1ccc(-c2cc(C#N)nc3sc4c(c23)CCC4)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile?
The InChIKey is LTMTYPARVYTLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-21-13-7-5-11(6-8-13)15-9-12(10-19)20-18-17(15)14-3-2-4-16(14)22-18/h5-9H,2-4H2,1H3.
What are the key properties of 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile?
12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile is sourced from PubChem (CID 178081754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).