4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide

C22H22N4O6S — CID 34248036

IUPAC4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O
InChIInChI=1S/C22H22N4O6S/c1-5-8-26-21(29)14-7-6-12(9-15(14)23-22(26)33)19(27)24-25-20(28)13-10-16(30-2)18(32-4)17(11-13)31-3/h5-7,9-11H,1,8H2,2-4H3,(H,23,33)(H,24,27)(H,25,28)
InChIKeyHEMRMVWTVYZSLF-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.35
Rot. Bonds7

About 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide

4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide (PubChem CID 34248036) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide.

Molecular Properties

Compound Name4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide
PubChem CID34248036
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O
InChIInChI=1S/C22H22N4O6S/c1-5-8-26-21(29)14-7-6-12(9-15(14)23-22(26)33)19(27)24-25-20(28)13-10-16(30-2)18(32-4)17(11-13)31-3/h5-7,9-11H,1,8H2,2-4H3,(H,23,33)(H,24,27)(H,25,28)
InChIKeyHEMRMVWTVYZSLF-UHFFFAOYSA-N
XLogP2.35
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24553916
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate
CID 51276353
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55371607
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38670101

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide?
The IUPAC name of 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide (CID 34248036) is 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide.
What is the SMILES notation for 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide?
The canonical SMILES for 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide is C=CCn1c(=S)[nH]c2cc(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O.
What is the InChIKey of 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide?
The InChIKey is HEMRMVWTVYZSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-5-8-26-21(29)14-7-6-12(9-15(14)23-22(26)33)19(27)24-25-20(28)13-10-16(30-2)18(32-4)17(11-13)31-3/h5-7,9-11H,1,8H2,2-4H3,(H,23,33)(H,24,27)(H,25,28).
What are the key properties of 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide?
4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide has a molecular weight of 470.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide is sourced from PubChem (CID 34248036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).