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

C25H29N3O4S — CID 4163426

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIInChI=1S/C25H29N3O4S/c1-3-13-27(14-4-2)23(29)17-33-25-26-20-10-6-5-9-19(20)24(30)28(25)15-18-16-31-21-11-7-8-12-22(21)32-18/h5-12,18H,3-4,13-17H2,1-2H3
InChIKeyNSFQBPSBLNGLQM-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.98
Rot. Bonds9

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

2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide (PubChem CID 4163426) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide
PubChem CID4163426
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIInChI=1S/C25H29N3O4S/c1-3-13-27(14-4-2)23(29)17-33-25-26-20-10-6-5-9-19(20)24(30)28(25)15-18-16-31-21-11-7-8-12-22(21)32-18/h5-12,18H,3-4,13-17H2,1-2H3
InChIKeyNSFQBPSBLNGLQM-UHFFFAOYSA-N
XLogP3.98
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide with MolForge

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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
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4536296
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 43032757
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one
CID 1309794
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 55319353
N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 8873659
N,N-diethyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432178
N-cyclohexyl-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515514
N,N-diethyl-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 1155414
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853

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,N-dipropylacetamide?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide (CID 4163426) is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide is CCCN(CCC)C(=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,N-dipropylacetamide?
The InChIKey is NSFQBPSBLNGLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-3-13-27(14-4-2)23(29)17-33-25-26-20-10-6-5-9-19(20)24(30)28(25)15-18-16-31-21-11-7-8-12-22(21)32-18/h5-12,18H,3-4,13-17H2,1-2H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide?
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide has a molecular weight of 467.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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,N-dipropylacetamide is sourced from PubChem (CID 4163426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).