N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C21H26N4O2S — CID 31218879

IUPACN-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)n1C
InChIInChI=1S/C21H26N4O2S/c1-15-11-12-16(24(15)2)14-22-19(26)10-4-3-7-13-25-20(27)17-8-5-6-9-18(17)23-21(25)28/h5-6,8-9,11-12H,3-4,7,10,13-14H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyPVRFPCVLWGFHEO-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.58
Rot. Bonds8

About N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 31218879) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID31218879
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)n1C
InChIInChI=1S/C21H26N4O2S/c1-15-11-12-16(24(15)2)14-22-19(26)10-4-3-7-13-25-20(27)17-8-5-6-9-18(17)23-21(25)28/h5-6,8-9,11-12H,3-4,7,10,13-14H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyPVRFPCVLWGFHEO-UHFFFAOYSA-N
XLogP3.58
TPSA71.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
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
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78820641
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
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N-[4-(4-fluorophenoxy)butyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 42572495
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 31218879) is N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is Cc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)n1C.
What is the InChIKey of N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is PVRFPCVLWGFHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-11-12-16(24(15)2)14-22-19(26)10-4-3-7-13-25-20(27)17-8-5-6-9-18(17)23-21(25)28/h5-6,8-9,11-12H,3-4,7,10,13-14H2,1-2H3,(H,22,26)(H,23,28).
What are the key properties of N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 398.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 31218879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).