N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide

C26H23N3O4S — CID 4876651

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(c1ccccc1)n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O4S/c1-17(19-7-3-2-4-8-19)29-25(31)20-9-5-6-10-21(20)28-26(29)34-15-24(30)27-14-18-11-12-22-23(13-18)33-16-32-22/h2-13,17H,14-16H2,1H3,(H,27,30)
InChIKeyLSRHWHCKXSYDTF-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.14
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 4876651) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID4876651
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(c1ccccc1)n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O4S/c1-17(19-7-3-2-4-8-19)29-25(31)20-9-5-6-10-21(20)28-26(29)34-15-24(30)27-14-18-11-12-22-23(13-18)33-16-32-22/h2-13,17H,14-16H2,1H3,(H,27,30)
InChIKeyLSRHWHCKXSYDTF-UHFFFAOYSA-N
XLogP4.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.14
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-benzyl-2-[4-oxo-3-[(1R)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118284
N-benzyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118283
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
CID 25330692
N-butan-2-yl-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 18076375
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4566940
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide (CID 4876651) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide is CC(c1ccccc1)n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is LSRHWHCKXSYDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17(19-7-3-2-4-8-19)29-25(31)20-9-5-6-10-21(20)28-26(29)34-15-24(30)27-14-18-11-12-22-23(13-18)33-16-32-22/h2-13,17H,14-16H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 473.55 g/mol, XLogP of 4.14, 7 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-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4876651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).