3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde

C22H18N2O4S — CID 19582578

IUPAC3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIInChI=1S/C22H18N2O4S/c1-27-20-9-8-15(13-25)11-16(20)14-29-22-23-19-7-3-2-6-18(19)21(26)24(22)12-17-5-4-10-28-17/h2-11,13H,12,14H2,1H3
InChIKeyCVJJLEQTXUPDMF-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.15
Rot. Bonds7

About 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde

3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 19582578) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID19582578
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIInChI=1S/C22H18N2O4S/c1-27-20-9-8-15(13-25)11-16(20)14-29-22-23-19-7-3-2-6-18(19)21(26)24(22)12-17-5-4-10-28-17/h2-11,13H,12,14H2,1H3
InChIKeyCVJJLEQTXUPDMF-UHFFFAOYSA-N
XLogP4.15
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
3-(furan-2-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24577196
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
CID 46607962
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 4200726
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 8947099
2-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 38867233
4-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26962068
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184
3-(furan-2-ylmethyl)-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 17022349
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16511040
3-(furan-2-ylmethyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 16510950

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde (CID 19582578) is 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1Cc1ccco1.
What is the InChIKey of 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is CVJJLEQTXUPDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-27-20-9-8-15(13-25)11-16(20)14-29-22-23-19-7-3-2-6-18(19)21(26)24(22)12-17-5-4-10-28-17/h2-11,13H,12,14H2,1H3.
What are the key properties of 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 406.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 19582578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).