5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one

C27H28N4O2S — CID 135617815

IUPAC5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCn1c(SCc2nc3c(c(=O)[nH]2)C(CC)(CC)Cc2ccccc2-3)nc2ccccc2c1=O
InChIInChI=1S/C27H28N4O2S/c1-4-27(5-2)15-17-11-7-8-12-18(17)23-22(27)24(32)30-21(29-23)16-34-26-28-20-14-10-9-13-19(20)25(33)31(26)6-3/h7-14H,4-6,15-16H2,1-3H3,(H,29,30,32)
InChIKeyZKFZTRMYCPASFD-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.07
Rot. Bonds6

About 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one

5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 135617815) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID135617815
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCn1c(SCc2nc3c(c(=O)[nH]2)C(CC)(CC)Cc2ccccc2-3)nc2ccccc2c1=O
InChIInChI=1S/C27H28N4O2S/c1-4-27(5-2)15-17-11-7-8-12-18(17)23-22(27)24(32)30-21(29-23)16-34-26-28-20-14-10-9-13-19(20)25(33)31(26)6-3/h7-14H,4-6,15-16H2,1-3H3,(H,29,30,32)
InChIKeyZKFZTRMYCPASFD-UHFFFAOYSA-N
XLogP5.07
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one with MolForge

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Related Compounds

2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135403422
2-[(dipropylamino)methyl]-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135413587
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
5,5-diethyl-2-(2-hydroxyethylamino)-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135463186
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135539423
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7988044
3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135992436

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one (CID 135617815) is 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one is CCn1c(SCc2nc3c(c(=O)[nH]2)C(CC)(CC)Cc2ccccc2-3)nc2ccccc2c1=O.
What is the InChIKey of 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is ZKFZTRMYCPASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-27(5-2)15-17-11-7-8-12-18(17)23-22(27)24(32)30-21(29-23)16-34-26-28-20-14-10-9-13-19(20)25(33)31(26)6-3/h7-14H,4-6,15-16H2,1-3H3,(H,29,30,32).
What are the key properties of 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one?
5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 472.61 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 135617815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).