2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile

C18H15N3O2S2 — CID 3808452

IUPAC2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C18H15N3O2S2/c1-23-12-7-5-11(6-8-12)21-17(22)15-13-3-2-4-14(13)25-16(15)20-18(21)24-10-9-19/h5-8H,2-4,10H2,1H3
InChIKeyDHNOWYSIHGTOFN-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.56
Rot. Bonds4

About 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile

2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile (PubChem CID 3808452) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile
PubChem CID3808452
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C18H15N3O2S2/c1-23-12-7-5-11(6-8-12)21-17(22)15-13-3-2-4-14(13)25-16(15)20-18(21)24-10-9-19/h5-8H,2-4,10H2,1H3
InChIKeyDHNOWYSIHGTOFN-UHFFFAOYSA-N
XLogP3.56
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile (CID 3808452) is 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile is COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile?
The InChIKey is DHNOWYSIHGTOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-23-12-7-5-11(6-8-12)21-17(22)15-13-3-2-4-14(13)25-16(15)20-18(21)24-10-9-19/h5-8H,2-4,10H2,1H3.
What are the key properties of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile?
2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile has a molecular weight of 369.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3808452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).