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

C23H21N3O2S — CID 661816

IUPAC2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H21N3O2S/c24-11-13-29-22-25-20-18-8-2-1-6-16(18)14-23(9-3-4-10-23)19(20)21(27)26(22)15-17-7-5-12-28-17/h1-2,5-8,12H,3-4,9-10,13-15H2
InChIKeyYIHTVSKKZWXLSH-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.54
Rot. Bonds4

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

2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile (PubChem CID 661816) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile
PubChem CID661816
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H21N3O2S/c24-11-13-29-22-25-20-18-8-2-1-6-16(18)14-23(9-3-4-10-23)19(20)21(27)26(22)15-17-7-5-12-28-17/h1-2,5-8,12H,3-4,9-10,13-15H2
InChIKeyYIHTVSKKZWXLSH-UHFFFAOYSA-N
XLogP4.54
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Allylsulfanyl-3-furan-2-ylmethyl-3H-quinazolin-4-one
CID 331177
3-(furan-2-ylmethyl)-2-((2-methylallyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1384776
3-(furan-2-ylmethyl)-2-(propylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1601355
3-(furan-2-ylmethyl)-2-propan-2-ylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 1917736
2-Benzylsulfanyl-3-furan-2-ylmethyl-3H-quinazolin-4-one
CID 652975
2-(butylthio)-3-(furan-2-ylmethyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1604002
3-(Furan-2-ylmethyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 2999945
2-[(2-azepan-1-yl-2-oxoethyl)thio]-3-(2-furylmethyl)quinazolin-4(3H)-one
CID 3238012
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 4349595
N,N-diethyl-2-{[3-(furan-2-ylmethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 1071957
3-(2-Furylmethyl)-2-[(2-oxo-2-phenylethyl)thio]-3,4-dihydroquinazolin-4-one
CID 557235
2-{[3-(furan-2-ylmethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N,N-dipropylacetamide
CID 4643424

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile (CID 661816) is 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile is N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile?
The InChIKey is YIHTVSKKZWXLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c24-11-13-29-22-25-20-18-8-2-1-6-16(18)14-23(9-3-4-10-23)19(20)21(27)26(22)15-17-7-5-12-28-17/h1-2,5-8,12H,3-4,9-10,13-15H2.
What are the key properties of 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile?
2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile has a molecular weight of 403.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 661816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).