2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H16N6OS2 — CID 78883425

IUPAC2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1c(=O)c2sccc2n2c(CSc3nc4c(cc3C#N)CCCC4)nnc12
InChIInChI=1S/C19H16N6OS2/c1-24-18(26)16-14(6-7-27-16)25-15(22-23-19(24)25)10-28-17-12(9-20)8-11-4-2-3-5-13(11)21-17/h6-8H,2-5,10H2,1H3
InChIKeyXUWOFANISKYMEO-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.08
Rot. Bonds3

About 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 78883425) has the molecular formula C19H16N6OS2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID78883425
Molecular FormulaC19H16N6OS2
Molecular Weight408.51 g/mol
Exact Mass408.08
IUPAC Name2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1c(=O)c2sccc2n2c(CSc3nc4c(cc3C#N)CCCC4)nnc12
InChIInChI=1S/C19H16N6OS2/c1-24-18(26)16-14(6-7-27-16)25-15(22-23-19(24)25)10-28-17-12(9-20)8-11-4-2-3-5-13(11)21-17/h6-8H,2-5,10H2,1H3
InChIKeyXUWOFANISKYMEO-UHFFFAOYSA-N
XLogP3.08
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 78883425) is 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cn1c(=O)c2sccc2n2c(CSc3nc4c(cc3C#N)CCCC4)nnc12.
What is the InChIKey of 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XUWOFANISKYMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS2/c1-24-18(26)16-14(6-7-27-16)25-15(22-23-19(24)25)10-28-17-12(9-20)8-11-4-2-3-5-13(11)21-17/h6-8H,2-5,10H2,1H3.
What are the key properties of 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 78883425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).