2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile

C20H21N3OS — CID 647477

IUPAC2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile
SMILESCCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H21N3OS/c1-2-23-18(24)16-17(22-19(23)25-12-11-21)15-8-4-3-7-14(15)13-20(16)9-5-6-10-20/h3-4,7-8H,2,5-6,9-10,12-13H2,1H3
InChIKeyUBOLBVLOPOHWKO-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.91
Rot. Bonds3

About 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile

2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile (PubChem CID 647477) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile
PubChem CID647477
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile
SMILESCCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H21N3OS/c1-2-23-18(24)16-17(22-19(23)25-12-11-21)15-8-4-3-7-14(15)13-20(16)9-5-6-10-20/h3-4,7-8H,2,5-6,9-10,12-13H2,1H3
InChIKeyUBOLBVLOPOHWKO-UHFFFAOYSA-N
XLogP3.91
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-dimethyl-5,6,10,11-tetrahydro-7H,9H-benzo[h][1,3]thiazino[2,3-b]quinazolin-7-one
CID 760966
7-(4-tert-Butylphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 626649
10,11,12,13-tetrahydro-5H-spiro[azepino[2,1-b]benzo[h]quinazoline-6,1'-cyclopentan]-7(9H)-one
CID 656342
2-(butylthio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1''-cyclopentan]-4(6H)-one
CID 1602258
Ethyl 7-oxo-5,7,9,10-tetrahydrospiro[benzo[h][1,3]thiazolo[2,3-b]quinazoline-6,1'-cyclopentane]-10-carboxylate
CID 2876018
ST51039832
CID 2885748
6,6-dimethyl-5,6,9,10-tetrahydro-7H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-7-one
CID 767493
3-allyl-2-(benzylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
CID 1581910
Ccg-2979
CID 1602323
Spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-4(6H)-one, 2-(ethylthio)-3-methyl-
CID 690268
Spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-4(6H)-one, 3-methyl-2-((phenylmethyl)thio)-
CID 560925
Acetic acid, ((4,6-dihydro-4-oxo-3-(phenylmethyl)spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-2-yl)thio)-, ethyl ester
CID 2306034

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile (CID 647477) is 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile is CCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile?
The InChIKey is UBOLBVLOPOHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-2-23-18(24)16-17(22-19(23)25-12-11-21)15-8-4-3-7-14(15)13-20(16)9-5-6-10-20/h3-4,7-8H,2,5-6,9-10,12-13H2,1H3.
What are the key properties of 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile?
2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile has a molecular weight of 351.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 647477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).