2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C24H27N3O7S2 — CID 4619079

IUPAC2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2ccc(O)cc2c(=O)n1-c1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O7S2/c1-4-26(16-9-10-36(31,32)14-16)22(29)13-35-24-25-19-7-6-17(28)12-18(19)23(30)27(24)15-5-8-20(33-2)21(11-15)34-3/h5-8,11-12,16,28H,4,9-10,13-14H2,1-3H3
InChIKeyMLNKLXWDOSTDBU-UHFFFAOYSA-N
MW533.63 g/mol
LogP2.24
Rot. Bonds8

About 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 4619079) has the molecular formula C24H27N3O7S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID4619079
Molecular FormulaC24H27N3O7S2
Molecular Weight533.63 g/mol
Exact Mass533.13
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2ccc(O)cc2c(=O)n1-c1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O7S2/c1-4-26(16-9-10-36(31,32)14-16)22(29)13-35-24-25-19-7-6-17(28)12-18(19)23(30)27(24)15-5-8-20(33-2)21(11-15)34-3/h5-8,11-12,16,28H,4,9-10,13-14H2,1-3H3
InChIKeyMLNKLXWDOSTDBU-UHFFFAOYSA-N
XLogP2.24
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3491073
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid
CID 5023122
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4815098
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 4619079) is 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSc1nc2ccc(O)cc2c(=O)n1-c1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is MLNKLXWDOSTDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7S2/c1-4-26(16-9-10-36(31,32)14-16)22(29)13-35-24-25-19-7-6-17(28)12-18(19)23(30)27(24)15-5-8-20(33-2)21(11-15)34-3/h5-8,11-12,16,28H,4,9-10,13-14H2,1-3H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 533.63 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 4619079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).