2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

C26H23N3O5S — CID 4536296

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIInChI=1S/C26H23N3O5S/c1-32-21-11-5-4-10-20(21)27-24(30)16-35-26-28-19-9-3-2-8-18(19)25(31)29(26)14-17-15-33-22-12-6-7-13-23(22)34-17/h2-13,17H,14-16H2,1H3,(H,27,30)
InChIKeyQYWFNVZPBBEJPN-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.98
Rot. Bonds7

About 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 4536296) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID4536296
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIInChI=1S/C26H23N3O5S/c1-32-21-11-5-4-10-20(21)27-24(30)16-35-26-28-19-9-3-2-8-18(19)25(31)29(26)14-17-15-33-22-12-6-7-13-23(22)34-17/h2-13,17H,14-16H2,1H3,(H,27,30)
InChIKeyQYWFNVZPBBEJPN-UHFFFAOYSA-N
XLogP3.98
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 3513362
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 4163426
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 1176582
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
2-[3-[2-(4-chloropyrazol-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 17025891
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
N-(2,3-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1176544

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 4536296) is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is QYWFNVZPBBEJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-32-21-11-5-4-10-20(21)27-24(30)16-35-26-28-19-9-3-2-8-18(19)25(31)29(26)14-17-15-33-22-12-6-7-13-23(22)34-17/h2-13,17H,14-16H2,1H3,(H,27,30).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 4536296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).