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

C24H27N3O4S2 — CID 4989074

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O4S2/c1-3-26(19-12-13-33(30,31)16-19)22(28)15-32-24-25-21-7-5-4-6-20(21)23(29)27(24)14-18-10-8-17(2)9-11-18/h4-11,19H,3,12-16H2,1-2H3
InChIKeyAFDLEEVYRXNYLZ-UHFFFAOYSA-N
MW485.63 g/mol
LogP2.88
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4989074) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4989074
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O4S2/c1-3-26(19-12-13-33(30,31)16-19)22(28)15-32-24-25-21-7-5-4-6-20(21)23(29)27(24)14-18-10-8-17(2)9-11-18/h4-11,19H,3,12-16H2,1-2H3
InChIKeyAFDLEEVYRXNYLZ-UHFFFAOYSA-N
XLogP2.88
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.88
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-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4989074) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is AFDLEEVYRXNYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-3-26(19-12-13-33(30,31)16-19)22(28)15-32-24-25-21-7-5-4-6-20(21)23(29)27(24)14-18-10-8-17(2)9-11-18/h4-11,19H,3,12-16H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 485.63 g/mol, XLogP of 2.88, 7 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-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4989074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).