N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

C21H21N3O5S — CID 78375306

IUPACN-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESCOc1ccc(CNC(=O)CCCN2C(=O)C3C=C4OCOC4=CC3=NC2=S)cc1
InChIInChI=1S/C21H21N3O5S/c1-27-14-6-4-13(5-7-14)11-22-19(25)3-2-8-24-20(26)15-9-17-18(29-12-28-17)10-16(15)23-21(24)30/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,22,25)
InChIKeyUTBFHCKEMKKNIJ-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.06
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (PubChem CID 78375306) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
PubChem CID78375306
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESCOc1ccc(CNC(=O)CCCN2C(=O)C3C=C4OCOC4=CC3=NC2=S)cc1
InChIInChI=1S/C21H21N3O5S/c1-27-14-6-4-13(5-7-14)11-22-19(25)3-2-8-24-20(26)15-9-17-18(29-12-28-17)10-16(15)23-21(24)30/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,22,25)
InChIKeyUTBFHCKEMKKNIJ-UHFFFAOYSA-N
XLogP2.06
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78341846
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
CID 78376572
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 78328408
6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78253290
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 75189623
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide
CID 78350755
N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78342113
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 98365302
N-benzyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630618
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 51833849

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (CID 78375306) is N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is COc1ccc(CNC(=O)CCCN2C(=O)C3C=C4OCOC4=CC3=NC2=S)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The InChIKey is UTBFHCKEMKKNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-27-14-6-4-13(5-7-14)11-22-19(25)3-2-8-24-20(26)15-9-17-18(29-12-28-17)10-16(15)23-21(24)30/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,22,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide has a molecular weight of 427.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is sourced from PubChem (CID 78375306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).