3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

C24H27FN4O3S — CID 3245425

IUPAC3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H27FN4O3S/c1-3-28(4-2)22(31)16-33-24-27-20-8-6-5-7-19(20)23(32)29(24)14-13-21(30)26-15-17-9-11-18(25)12-10-17/h5-12H,3-4,13-16H2,1-2H3,(H,26,30)
InChIKeyMJYFBNALBUGQFH-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.20
Rot. Bonds10

About 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 3245425) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID3245425
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H27FN4O3S/c1-3-28(4-2)22(31)16-33-24-27-20-8-6-5-7-19(20)23(32)29(24)14-13-21(30)26-15-17-9-11-18(25)12-10-17/h5-12H,3-4,13-16H2,1-2H3,(H,26,30)
InChIKeyMJYFBNALBUGQFH-UHFFFAOYSA-N
XLogP3.20
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 3245425) is 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is MJYFBNALBUGQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-3-28(4-2)22(31)16-33-24-27-20-8-6-5-7-19(20)23(32)29(24)14-13-21(30)26-15-17-9-11-18(25)12-10-17/h5-12H,3-4,13-16H2,1-2H3,(H,26,30).
What are the key properties of 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 470.57 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 3245425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).