2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one

C21H23N3O3S — CID 3238012

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCCCC1
InChIInChI=1S/C21H23N3O3S/c25-19(23-11-5-1-2-6-12-23)15-28-21-22-18-10-4-3-9-17(18)20(26)24(21)14-16-8-7-13-27-16/h3-4,7-10,13H,1-2,5-6,11-12,14-15H2
InChIKeyHWAUXPUSHWPWEV-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 3238012) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
PubChem CID3238012
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCCCC1
InChIInChI=1S/C21H23N3O3S/c25-19(23-11-5-1-2-6-12-23)15-28-21-22-18-10-4-3-9-17(18)20(26)24(21)14-16-8-7-13-27-16/h3-4,7-10,13H,1-2,5-6,11-12,14-15H2
InChIKeyHWAUXPUSHWPWEV-UHFFFAOYSA-N
XLogP3.53
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one (CID 3238012) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one?
The InChIKey is HWAUXPUSHWPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-19(23-11-5-1-2-6-12-23)15-28-21-22-18-10-4-3-9-17(18)20(26)24(21)14-16-8-7-13-27-16/h3-4,7-10,13H,1-2,5-6,11-12,14-15H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 3238012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).