N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H18ClN3O4S — CID 2615530

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18ClN3O4S/c25-17-6-2-4-8-19(17)28-23(30)16-5-1-3-7-18(16)27-24(28)33-13-22(29)26-12-15-9-10-20-21(11-15)32-14-31-20/h1-11H,12-14H2,(H,26,29)
InChIKeyYEIXDVZZEWFKMN-UHFFFAOYSA-N
MW479.95 g/mol
LogP4.18
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2615530) has the molecular formula C24H18ClN3O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2615530
Molecular FormulaC24H18ClN3O4S
Molecular Weight479.95 g/mol
Exact Mass479.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18ClN3O4S/c25-17-6-2-4-8-19(17)28-23(30)16-5-1-3-7-18(16)27-24(28)33-13-22(29)26-12-15-9-10-20-21(11-15)32-14-31-20/h1-11H,12-14H2,(H,26,29)
InChIKeyYEIXDVZZEWFKMN-UHFFFAOYSA-N
XLogP4.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 16538297
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 16538291
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 16538331
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 4262628
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4882774
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16532631
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2615530) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YEIXDVZZEWFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4S/c25-17-6-2-4-8-19(17)28-23(30)16-5-1-3-7-18(16)27-24(28)33-13-22(29)26-12-15-9-10-20-21(11-15)32-14-31-20/h1-11H,12-14H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 479.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2615530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).