2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile

C19H17N5OS — CID 664125

IUPAC2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile
SMILESN#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
InChIInChI=1S/C19H17N5OS/c20-9-10-26-18-23-22-17-21-15-13-6-2-1-5-12(13)11-19(7-3-4-8-19)14(15)16(25)24(17)18/h1-2,5-6H,3-4,7-8,10-11H2,(H,21,22)
InChIKeyGVDZSYOTNXFQFR-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.07
Rot. Bonds2

About 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile

2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile (PubChem CID 664125) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile
PubChem CID664125
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile
SMILESN#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
InChIInChI=1S/C19H17N5OS/c20-9-10-26-18-23-22-17-21-15-13-6-2-1-5-12(13)11-19(7-3-4-8-19)14(15)16(25)24(17)18/h1-2,5-6H,3-4,7-8,10-11H2,(H,21,22)
InChIKeyGVDZSYOTNXFQFR-UHFFFAOYSA-N
XLogP3.07
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile with MolForge

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Related Compounds

9-(methylsulfanyl)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-7(11H)-one
CID 1388730
9-(ethylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-7(12H)-one
CID 1384413
9-(ethylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 1399699
2-((7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-9-yl)thio)acetonitrile
CID 1613041
9-(methylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 944649
9-(allylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 1628735
6-ethyl-9-mercapto-6-methyl-5,6-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(12H)-one
CID 2967407
6,6-diethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one
CID 753844
2-hydrazinyl-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 3112838
9-(isopropylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 1405619
2-hydrazinyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 135472611
5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-7(12H)-one
CID 799643

Frequently Asked Questions

What is the IUPAC name of 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile?
The IUPAC name of 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile (CID 664125) is 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile is N#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3.
What is the InChIKey of 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile?
The InChIKey is GVDZSYOTNXFQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c20-9-10-26-18-23-22-17-21-15-13-6-2-1-5-12(13)11-19(7-3-4-8-19)14(15)16(25)24(17)18/h1-2,5-6H,3-4,7-8,10-11H2,(H,21,22).
What are the key properties of 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile?
2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile has a molecular weight of 363.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-13-yl)sulfanylacetonitrile is sourced from PubChem (CID 664125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).