4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide

C21H23N3O5S — CID 4091041

IUPAC4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-27-16-11-13(12-17(28-2)19(16)29-3)22-18(25)9-6-10-24-20(26)14-7-4-5-8-15(14)23-21(24)30/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,22,25)(H,23,30)
InChIKeyZHUWYXRSOFOAKE-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.50
Rot. Bonds8

About 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide

4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide (PubChem CID 4091041) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
PubChem CID4091041
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-27-16-11-13(12-17(28-2)19(16)29-3)22-18(25)9-6-10-24-20(26)14-7-4-5-8-15(14)23-21(24)30/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,22,25)(H,23,30)
InChIKeyZHUWYXRSOFOAKE-UHFFFAOYSA-N
XLogP3.50
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4909918
N-(3-chloro-4-methoxyphenyl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4905483
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-(2,5-dimethoxyphenyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4902769
N-(3-chloro-4-methoxyphenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4908651
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4305601
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4905587
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
N-(4-chlorophenyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4302111
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
The IUPAC name of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide (CID 4091041) is 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide.
What is the SMILES notation for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
The canonical SMILES for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide is COc1cc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc(OC)c1OC.
What is the InChIKey of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
The InChIKey is ZHUWYXRSOFOAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-27-16-11-13(12-17(28-2)19(16)29-3)22-18(25)9-6-10-24-20(26)14-7-4-5-8-15(14)23-21(24)30/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,22,25)(H,23,30).
What are the key properties of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide has a molecular weight of 429.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide is sourced from PubChem (CID 4091041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).