5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide

C23H28N4O4S — CID 4159852

IUPAC5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
SMILESCCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3cccnc3)c(=O)c2cc1OCC
InChIInChI=1S/C23H28N4O4S/c1-3-30-19-12-17-18(13-20(19)31-4-2)26-23(32)27(22(17)29)11-6-5-9-21(28)25-15-16-8-7-10-24-14-16/h7-8,10,12-14H,3-6,9,11,15H2,1-2H3,(H,25,28)(H,26,32)
InChIKeyVWRPPSFSEKCEKN-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.74
Rot. Bonds11

About 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide

5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide (PubChem CID 4159852) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
PubChem CID4159852
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
SMILESCCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3cccnc3)c(=O)c2cc1OCC
InChIInChI=1S/C23H28N4O4S/c1-3-30-19-12-17-18(13-20(19)31-4-2)26-23(32)27(22(17)29)11-6-5-9-21(28)25-15-16-8-7-10-24-14-16/h7-8,10,12-14H,3-6,9,11,15H2,1-2H3,(H,25,28)(H,26,32)
InChIKeyVWRPPSFSEKCEKN-UHFFFAOYSA-N
XLogP3.74
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide with MolForge

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Related Compounds

3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 3496295
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 38019578
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5044544

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide?
The IUPAC name of 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide (CID 4159852) is 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide.
What is the SMILES notation for 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide?
The canonical SMILES for 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide is CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3cccnc3)c(=O)c2cc1OCC.
What is the InChIKey of 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide?
The InChIKey is VWRPPSFSEKCEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-3-30-19-12-17-18(13-20(19)31-4-2)26-23(32)27(22(17)29)11-6-5-9-21(28)25-15-16-8-7-10-24-14-16/h7-8,10,12-14H,3-6,9,11,15H2,1-2H3,(H,25,28)(H,26,32).
What are the key properties of 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide?
5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide has a molecular weight of 456.57 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide is sourced from PubChem (CID 4159852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).