2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

C22H23N3O3S — CID 653918

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O3S/c1-28-14-13-25-21(27)17-9-3-4-10-18(17)23-22(25)29-15-20(26)24-12-6-8-16-7-2-5-11-19(16)24/h2-5,7,9-11H,6,8,12-15H2,1H3
InChIKeyINFSRXNXCAPNKQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 653918) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID653918
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O3S/c1-28-14-13-25-21(27)17-9-3-4-10-18(17)23-22(25)29-15-20(26)24-12-6-8-16-7-2-5-11-19(16)24/h2-5,7,9-11H,6,8,12-15H2,1H3
InChIKeyINFSRXNXCAPNKQ-UHFFFAOYSA-N
XLogP3.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (CID 653918) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is INFSRXNXCAPNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-28-14-13-25-21(27)17-9-3-4-10-18(17)23-22(25)29-15-20(26)24-12-6-8-16-7-2-5-11-19(16)24/h2-5,7,9-11H,6,8,12-15H2,1H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 409.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 653918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).