4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H20N4O3S — CID 38670101

IUPAC4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(OCc4ccccn4)c3)ccc2c1=O
InChIInChI=1S/C24H20N4O3S/c1-2-12-28-23(30)20-10-9-16(13-21(20)27-24(28)32)22(29)26-17-7-5-8-19(14-17)31-15-18-6-3-4-11-25-18/h2-11,13-14H,1,12,15H2,(H,26,29)(H,27,32)
InChIKeyOJFPSDUGDMYWOG-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.47
Rot. Bonds7

About 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 38670101) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID38670101
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(OCc4ccccn4)c3)ccc2c1=O
InChIInChI=1S/C24H20N4O3S/c1-2-12-28-23(30)20-10-9-16(13-21(20)27-24(28)32)22(29)26-17-7-5-8-19(14-17)31-15-18-6-3-4-11-25-18/h2-11,13-14H,1,12,15H2,(H,26,29)(H,27,32)
InChIKeyOJFPSDUGDMYWOG-UHFFFAOYSA-N
XLogP4.47
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
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

4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55766995
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24553916
4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide
CID 34248036
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
4-phenyl-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 38670554
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-oxo-N-(2-propan-2-ylpyrazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30183570
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51274449
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
N-[3-(pyridin-2-ylmethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 33498777

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 38670101) is 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(OCc4ccccn4)c3)ccc2c1=O.
What is the InChIKey of 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OJFPSDUGDMYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-2-12-28-23(30)20-10-9-16(13-21(20)27-24(28)32)22(29)26-17-7-5-8-19(14-17)31-15-18-6-3-4-11-25-18/h2-11,13-14H,1,12,15H2,(H,26,29)(H,27,32).
What are the key properties of 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 38670101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).