1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one

C15H16N2O2S — CID 3003130

IUPAC1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCOCn1c2c(c(=O)[nH]c1=S)CCc1ccccc1-2
InChIInChI=1S/C15H16N2O2S/c1-2-19-9-17-13-11-6-4-3-5-10(11)7-8-12(13)14(18)16-15(17)20/h3-6H,2,7-9H2,1H3,(H,16,18,20)
InChIKeyHCOIXJLFFGSNIH-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.67
Rot. Bonds3

About 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one

1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 3003130) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID3003130
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCOCn1c2c(c(=O)[nH]c1=S)CCc1ccccc1-2
InChIInChI=1S/C15H16N2O2S/c1-2-19-9-17-13-11-6-4-3-5-10(11)7-8-12(13)14(18)16-15(17)20/h3-6H,2,7-9H2,1H3,(H,16,18,20)
InChIKeyHCOIXJLFFGSNIH-UHFFFAOYSA-N
XLogP2.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5,5-Trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 702333
5,5-Dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 713572
3-Ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 719137
5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 899350
5-Ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 2835302
5-isopropyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 2835304
2-thioxo-4-(o-tolyl)-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4589025
3-allyl-2-thioxo-2,3-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 718815
3-methyl-2-sulfanyl-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one
CID 755193
1-(Ethoxymethyl)-5,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 484591
4-(Ethoxymethyl)-5,6-dihydrobenzo[f]quinazoline-1,3-dione
CID 484593
1-(Ethoxymethyl)-5,10-dihydrobenzo[g]quinazoline-2,4-dione
CID 484595

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one (CID 3003130) is 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one is CCOCn1c2c(c(=O)[nH]c1=S)CCc1ccccc1-2.
What is the InChIKey of 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is HCOIXJLFFGSNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-19-9-17-13-11-6-4-3-5-10(11)7-8-12(13)14(18)16-15(17)20/h3-6H,2,7-9H2,1H3,(H,16,18,20).
What are the key properties of 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one?
1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-2-sulfanylidene-5,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 3003130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).