N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide

C21H23N3O3S — CID 4302109

IUPACN-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCSCc1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-19(22-12-14-28-15-16-7-2-1-3-8-16)11-6-13-24-20(26)17-9-4-5-10-18(17)23-21(24)27/h1-5,7-10H,6,11-15H2,(H,22,25)(H,23,27)
InChIKeyPNOPWHLFOKLTOB-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.52
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide

N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide (PubChem CID 4302109) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
PubChem CID4302109
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCSCc1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-19(22-12-14-28-15-16-7-2-1-3-8-16)11-6-13-24-20(26)17-9-4-5-10-18(17)23-21(24)27/h1-5,7-10H,6,11-15H2,(H,22,25)(H,23,27)
InChIKeyPNOPWHLFOKLTOB-UHFFFAOYSA-N
XLogP2.52
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide (CID 4302109) is N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide is O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The InChIKey is PNOPWHLFOKLTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-19(22-12-14-28-15-16-7-2-1-3-8-16)11-6-13-24-20(26)17-9-4-5-10-18(17)23-21(24)27/h1-5,7-10H,6,11-15H2,(H,22,25)(H,23,27).
What are the key properties of N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide?
N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide has a molecular weight of 397.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 4302109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).