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

C23H25N3O4S — CID 3538174

IUPACN-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIInChI=1S/C23H25N3O4S/c1-2-3-12-24-21(27)15-31-23-25-18-9-5-4-8-17(18)22(28)26(23)13-16-14-29-19-10-6-7-11-20(19)30-16/h4-11,16H,2-3,12-15H2,1H3,(H,24,27)
InChIKeyAMFRKAFQIJKJSF-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.24
Rot. Bonds8

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

N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3538174) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3538174
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIInChI=1S/C23H25N3O4S/c1-2-3-12-24-21(27)15-31-23-25-18-9-5-4-8-17(18)22(28)26(23)13-16-14-29-19-10-6-7-11-20(19)30-16/h4-11,16H,2-3,12-15H2,1H3,(H,24,27)
InChIKeyAMFRKAFQIJKJSF-UHFFFAOYSA-N
XLogP3.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Balaglitazone
CID 9889200
N-[trans-4-(4-Cyanophenoxy)cyclohexyl]-3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]propanamide
CID 135566884
N-[4-(3-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136224210
N-[4-(4-fluorophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136249378
Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3957854
Smr000111404
CID 135449239
N-(2,5-diethoxyphenyl)-2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
CID 650996
2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 78322972
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 864523
2-[3-(4-ethoxyphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]-N-(2-furylmethyl)acet amide
CID 1071174
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 1071918

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3538174) is N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1.
What is the InChIKey of N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is AMFRKAFQIJKJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-3-12-24-21(27)15-31-23-25-18-9-5-4-8-17(18)22(28)26(23)13-16-14-29-19-10-6-7-11-20(19)30-16/h4-11,16H,2-3,12-15H2,1H3,(H,24,27).
What are the key properties of N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 439.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3538174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).