N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

C21H20N4O3S — CID 18274672

IUPACN'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESO=C(NNC(=O)C1CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C21H20N4O3S/c26-18(14-6-7-14)23-24-19(27)15-8-9-16-17(12-15)22-21(29)25(20(16)28)11-10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2,(H,22,29)(H,23,26)(H,24,27)
InChIKeyFFSWMVDYTWNANL-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.47
Rot. Bonds5

About N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (PubChem CID 18274672) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.

Molecular Properties

Compound NameN'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
PubChem CID18274672
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESO=C(NNC(=O)C1CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C21H20N4O3S/c26-18(14-6-7-14)23-24-19(27)15-8-9-16-17(12-15)22-21(29)25(20(16)28)11-10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2,(H,22,29)(H,23,26)(H,24,27)
InChIKeyFFSWMVDYTWNANL-UHFFFAOYSA-N
XLogP2.47
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide with MolForge

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Related Compounds

3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
3-Isobutyl-2-mercapto-3H-quinazolin-4-one
CID 670685
3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 791458
3-Benzyl-2-mercapto-3H-quinazolin-4-one
CID 674526
3-[(4-Methylphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 2271911
N-(2,3-dimethylcyclohexyl)-4-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)butanamide
CID 4458963
3-[3-(4-methylpiperidin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 804867
3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1243678
3-[3-(4-benzylpiperidin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1264233
3-(2-cyclohex-1-en-1-ylethyl)-7-[(4-ethylpiperazin-1-yl)carbonyl]quinazoline-2,4(1H,3H)-dione
CID 3237783
N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 3243419
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 3243955

Frequently Asked Questions

What is the IUPAC name of N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The IUPAC name of N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (CID 18274672) is N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.
What is the SMILES notation for N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The canonical SMILES for N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is O=C(NNC(=O)C1CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2c1.
What is the InChIKey of N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The InChIKey is FFSWMVDYTWNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-18(14-6-7-14)23-24-19(27)15-8-9-16-17(12-15)22-21(29)25(20(16)28)11-10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2,(H,22,29)(H,23,26)(H,24,27).
What are the key properties of N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide has a molecular weight of 408.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is sourced from PubChem (CID 18274672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).