N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

C17H21N3O6S — CID 78327389

IUPACN-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESCOC(CNC(=O)CCCN1C(=O)C2C=C3OCOC3=CC2=NC1=S)OC
InChIInChI=1S/C17H21N3O6S/c1-23-15(24-2)8-18-14(21)4-3-5-20-16(22)10-6-12-13(26-9-25-12)7-11(10)19-17(20)27/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,18,21)
InChIKeyUDVBEWIZNJOEKT-UHFFFAOYSA-N
MW395.44 g/mol
LogP0.47
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (PubChem CID 78327389) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
PubChem CID78327389
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC NameN-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESCOC(CNC(=O)CCCN1C(=O)C2C=C3OCOC3=CC2=NC1=S)OC
InChIInChI=1S/C17H21N3O6S/c1-23-15(24-2)8-18-14(21)4-3-5-20-16(22)10-6-12-13(26-9-25-12)7-11(10)19-17(20)27/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,18,21)
InChIKeyUDVBEWIZNJOEKT-UHFFFAOYSA-N
XLogP0.47
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide
CID 78350755
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78343273
N-(2,2-dimethoxyethyl)-4-[2-[4-(2,5-dioxopyrrol-1-yl)butoxy]ethoxy]butanamide
CID 59993756
methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824595
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide
CID 78316915
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74534557
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 78340557
N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78342113
ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78346637

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (CID 78327389) is N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is COC(CNC(=O)CCCN1C(=O)C2C=C3OCOC3=CC2=NC1=S)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The InChIKey is UDVBEWIZNJOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-23-15(24-2)8-18-14(21)4-3-5-20-16(22)10-6-12-13(26-9-25-12)7-11(10)19-17(20)27/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,18,21).
What are the key properties of N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide has a molecular weight of 395.44 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is sourced from PubChem (CID 78327389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).