12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile

C12H11N3O2S — CID 145417868

IUPAC12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile
SMILESCC(=O)C1=CC2c3c(C#N)cnn3CCOC2S1
InChIInChI=1S/C12H11N3O2S/c1-7(16)10-4-9-11-8(5-13)6-14-15(11)2-3-17-12(9)18-10/h4,6,9,12H,2-3H2,1H3
InChIKeyJKHSCAIROXQSMB-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.41
Rot. Bonds1

About 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile

12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile (PubChem CID 145417868) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile.

Molecular Properties

Compound Name12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile
PubChem CID145417868
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile
SMILESCC(=O)C1=CC2c3c(C#N)cnn3CCOC2S1
InChIInChI=1S/C12H11N3O2S/c1-7(16)10-4-9-11-8(5-13)6-14-15(11)2-3-17-12(9)18-10/h4,6,9,12H,2-3H2,1H3
InChIKeyJKHSCAIROXQSMB-UHFFFAOYSA-N
XLogP1.41
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
CID 138556399
4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile
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3-[2-(pyrrolidine-1-carbonyl)morpholin-4-yl]pyridine-4-carbonitrile
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1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile
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4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile
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4-(5-amino-4-cyanopyrazol-1-yl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 95168441
(2R,3S)-4-(3-chloro-5-cyano-6-methyl-2-pyridinyl)-2-methylmorpholine-3-carboxamide
CID 129488223
2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid
CID 81273848
N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 112723801
2-(2-cyanomorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 80572410
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]acetamide
CID 95383272
4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile?
The IUPAC name of 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile (CID 145417868) is 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile.
What is the SMILES notation for 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile?
The canonical SMILES for 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile is CC(=O)C1=CC2c3c(C#N)cnn3CCOC2S1.
What is the InChIKey of 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile?
The InChIKey is JKHSCAIROXQSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7(16)10-4-9-11-8(5-13)6-14-15(11)2-3-17-12(9)18-10/h4,6,9,12H,2-3H2,1H3.
What are the key properties of 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile?
12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile has a molecular weight of 261.31 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-2,4,12-triene-3-carbonitrile is sourced from PubChem (CID 145417868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).