10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile

C19H11N3OS — CID 2321400

IUPAC10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile
SMILESCn1c2ccccc2n2c(=O)c3sc4ccccc4c3c(C#N)c12
InChIInChI=1S/C19H11N3OS/c1-21-13-7-3-4-8-14(13)22-18(21)12(10-20)16-11-6-2-5-9-15(11)24-17(16)19(22)23/h2-9H,1H3
InChIKeyGIYQXLSYNOVRKW-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.03
Rot. Bonds

About 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile

10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile (PubChem CID 2321400) has the molecular formula C19H11N3OS and a molecular weight of 329.38 g/mol. Its IUPAC name is 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile.

Molecular Properties

Compound Name10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile
PubChem CID2321400
Molecular FormulaC19H11N3OS
Molecular Weight329.38 g/mol
Exact Mass329.06
IUPAC Name10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile
SMILESCn1c2ccccc2n2c(=O)c3sc4ccccc4c3c(C#N)c12
InChIInChI=1S/C19H11N3OS/c1-21-13-7-3-4-8-14(13)22-18(21)12(10-20)16-11-6-2-5-9-15(11)24-17(16)19(22)23/h2-9H,1H3
InChIKeyGIYQXLSYNOVRKW-UHFFFAOYSA-N
XLogP4.03
TPSA50.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile with MolForge

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Related Compounds

11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11716756
6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide
CID 21143865
11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile
CID 134142470
8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
CID 23931103
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135452034
2,4-di(carbazol-9-yl)dibenzothiophene-3-carbonitrile
CID 155131777
2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile
CID 155131519
1,3-dimethyl-12-oxo-[1,3]benzothiazolo[3,2-b][2,7]naphthyridine-5-carbonitrile
CID 2321239
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
3,10-dimethyl-4-oxopyrimido[1,2-a]benzimidazole-2-carbonitrile
CID 142193038
36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene
CID 118634505

Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile?
The IUPAC name of 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile (CID 2321400) is 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile.
What is the SMILES notation for 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile?
The canonical SMILES for 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile is Cn1c2ccccc2n2c(=O)c3sc4ccccc4c3c(C#N)c12.
What is the InChIKey of 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile?
The InChIKey is GIYQXLSYNOVRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3OS/c1-21-13-7-3-4-8-14(13)22-18(21)12(10-20)16-11-6-2-5-9-15(11)24-17(16)19(22)23/h2-9H,1H3.
What are the key properties of 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile?
10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile is sourced from PubChem (CID 2321400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).