4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

C24H20N4O5S — CID 24553916

IUPAC4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NNC(=O)c3ccc(COc4ccccc4)o3)ccc2c1=O
InChIInChI=1S/C24H20N4O5S/c1-2-12-28-23(31)18-10-8-15(13-19(18)25-24(28)34)21(29)26-27-22(30)20-11-9-17(33-20)14-32-16-6-4-3-5-7-16/h2-11,13H,1,12,14H2,(H,25,34)(H,26,29)(H,27,30)
InChIKeyVAZLEJUWHXTOMO-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.49
Rot. Bonds7

About 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (PubChem CID 24553916) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.

Molecular Properties

Compound Name4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
PubChem CID24553916
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NNC(=O)c3ccc(COc4ccccc4)o3)ccc2c1=O
InChIInChI=1S/C24H20N4O5S/c1-2-12-28-23(31)18-10-8-15(13-19(18)25-24(28)34)21(29)26-27-22(30)20-11-9-17(33-20)14-32-16-6-4-3-5-7-16/h2-11,13H,1,12,14H2,(H,25,34)(H,26,29)(H,27,30)
InChIKeyVAZLEJUWHXTOMO-UHFFFAOYSA-N
XLogP3.49
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide
CID 34248036
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
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
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38228234
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
N-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4983183
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51274449
4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55766995

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The IUPAC name of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (CID 24553916) is 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.
What is the SMILES notation for 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The canonical SMILES for 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is C=CCn1c(=S)[nH]c2cc(C(=O)NNC(=O)c3ccc(COc4ccccc4)o3)ccc2c1=O.
What is the InChIKey of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The InChIKey is VAZLEJUWHXTOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-2-12-28-23(31)18-10-8-15(13-19(18)25-24(28)34)21(29)26-27-22(30)20-11-9-17(33-20)14-32-16-6-4-3-5-7-16/h2-11,13H,1,12,14H2,(H,25,34)(H,26,29)(H,27,30).
What are the key properties of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide has a molecular weight of 476.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is sourced from PubChem (CID 24553916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).