N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H21N3O4S — CID 55364685

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(C)CC3COc4ccccc4O3)ccc2c1=O
InChIInChI=1S/C22H21N3O4S/c1-3-10-25-21(27)16-9-8-14(11-17(16)23-22(25)30)20(26)24(2)12-15-13-28-18-6-4-5-7-19(18)29-15/h3-9,11,15H,1,10,12-13H2,2H3,(H,23,30)
InChIKeyCCMBFJYUASMREZ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.16
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55364685) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55364685
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(C)CC3COc4ccccc4O3)ccc2c1=O
InChIInChI=1S/C22H21N3O4S/c1-3-10-25-21(27)16-9-8-14(11-17(16)23-22(25)30)20(26)24(2)12-15-13-28-18-6-4-5-7-19(18)29-15/h3-9,11,15H,1,10,12-13H2,2H3,(H,23,30)
InChIKeyCCMBFJYUASMREZ-UHFFFAOYSA-N
XLogP3.16
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413957
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 78797158
3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2174341
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 43032757
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60598359
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55952808

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55364685) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)N(C)CC3COc4ccccc4O3)ccc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is CCMBFJYUASMREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-10-25-21(27)16-9-8-14(11-17(16)23-22(25)30)20(26)24(2)12-15-13-28-18-6-4-5-7-19(18)29-15/h3-9,11,15H,1,10,12-13H2,2H3,(H,23,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55364685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).