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

C25H21N3O4S — CID 2085274

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H21N3O4S/c1-16-5-4-6-18(11-16)28-24(30)19-7-2-3-8-20(19)27-25(28)33-14-23(29)26-13-17-9-10-21-22(12-17)32-15-31-21/h2-12H,13-15H2,1H3,(H,26,29)
InChIKeyALJIXECIYOKMHC-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.83
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2085274) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2085274
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H21N3O4S/c1-16-5-4-6-18(11-16)28-24(30)19-7-2-3-8-20(19)27-25(28)33-14-23(29)26-13-17-9-10-21-22(12-17)32-15-31-21/h2-12H,13-15H2,1H3,(H,26,29)
InChIKeyALJIXECIYOKMHC-UHFFFAOYSA-N
XLogP3.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2085274) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ALJIXECIYOKMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-5-4-6-18(11-16)28-24(30)19-7-2-3-8-20(19)27-25(28)33-14-23(29)26-13-17-9-10-21-22(12-17)32-15-31-21/h2-12H,13-15H2,1H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 459.53 g/mol, XLogP of 3.83, 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-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2085274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).