7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C20H21N5OS — CID 4902841

IUPAC7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C20H21N5OS/c1-4-27-19-24-23-18-16-12-26-20(2,3)10-14(16)15(11-21)17(25(18)19)22-13-8-6-5-7-9-13/h5-9,22H,4,10,12H2,1-3H3
InChIKeyKRSAAQUYKKMZGQ-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.31
Rot. Bonds4

About 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4902841) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4902841
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C20H21N5OS/c1-4-27-19-24-23-18-16-12-26-20(2,3)10-14(16)15(11-21)17(25(18)19)22-13-8-6-5-7-9-13/h5-9,22H,4,10,12H2,1-3H3
InChIKeyKRSAAQUYKKMZGQ-UHFFFAOYSA-N
XLogP4.31
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4902841) is 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.
What is the SMILES notation for 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is KRSAAQUYKKMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-4-27-19-24-23-18-16-12-26-20(2,3)10-14(16)15(11-21)17(25(18)19)22-13-8-6-5-7-9-13/h5-9,22H,4,10,12H2,1-3H3.
What are the key properties of 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 379.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-5-ethylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 4902841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).