N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H25N3O4S2 — CID 4543216

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H25N3O4S2/c1-3-25(18-11-12-32(29,30)15-18)21(27)14-31-23-24-20-10-5-4-9-19(20)22(28)26(23)17-8-6-7-16(2)13-17/h4-10,13,18H,3,11-12,14-15H2,1-2H3
InChIKeyJZCFDGJWKIIXAZ-UHFFFAOYSA-N
MW471.60 g/mol
LogP2.82
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4543216) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4543216
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H25N3O4S2/c1-3-25(18-11-12-32(29,30)15-18)21(27)14-31-23-24-20-10-5-4-9-19(20)22(28)26(23)17-8-6-7-16(2)13-17/h4-10,13,18H,3,11-12,14-15H2,1-2H3
InChIKeyJZCFDGJWKIIXAZ-UHFFFAOYSA-N
XLogP2.82
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4543216) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is JZCFDGJWKIIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-3-25(18-11-12-32(29,30)15-18)21(27)14-31-23-24-20-10-5-4-9-19(20)22(28)26(23)17-8-6-7-16(2)13-17/h4-10,13,18H,3,11-12,14-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 471.60 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4543216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).