2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide

C27H25N3O4S — CID 4112665

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1cccc(C)c1
InChIInChI=1S/C27H25N3O4S/c1-3-29(20-8-6-7-18(2)13-20)25(31)16-35-27-28-22-10-5-4-9-21(22)26(32)30(27)15-19-11-12-23-24(14-19)34-17-33-23/h4-14H,3,15-17H2,1-2H3
InChIKeyLTQWEEZQUGNVQQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.63
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide (PubChem CID 4112665) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
PubChem CID4112665
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1cccc(C)c1
InChIInChI=1S/C27H25N3O4S/c1-3-29(20-8-6-7-18(2)13-20)25(31)16-35-27-28-22-10-5-4-9-21(22)26(32)30(27)15-19-11-12-23-24(14-19)34-17-33-23/h4-14H,3,15-17H2,1-2H3
InChIKeyLTQWEEZQUGNVQQ-UHFFFAOYSA-N
XLogP4.63
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide with MolForge

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
N-ethyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46860836
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 51366873
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 3244143
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
CID 46925190
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468227
N-ethyl-2-(2-ethyl-4-oxoquinazolin-3-yl)-N-(3-methylphenyl)acetamide
CID 45030789

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide (CID 4112665) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide is CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1cccc(C)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
The InChIKey is LTQWEEZQUGNVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-3-29(20-8-6-7-18(2)13-20)25(31)16-35-27-28-22-10-5-4-9-21(22)26(32)30(27)15-19-11-12-23-24(14-19)34-17-33-23/h4-14H,3,15-17H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4112665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).