N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

C18H25N3O2S — CID 78330377

IUPACN-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
SMILESCCC(C)NC(=O)CCCCCN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C18H25N3O2S/c1-3-13(2)19-16(22)11-5-4-8-12-21-17(23)14-9-6-7-10-15(14)20-18(21)24/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,19,22)
InChIKeyGCRGWPZTONVRAF-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.77
Rot. Bonds8

About N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (PubChem CID 78330377) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
PubChem CID78330377
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
SMILESCCC(C)NC(=O)CCCCCN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C18H25N3O2S/c1-3-13(2)19-16(22)11-5-4-8-12-21-17(23)14-9-6-7-10-15(14)20-18(21)24/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,19,22)
InChIKeyGCRGWPZTONVRAF-UHFFFAOYSA-N
XLogP2.77
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160
methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78328118
N-butyl-6-(2,4-dioxo-4aH-quinazolin-3-yl)hexanamide
CID 78341563
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78343273
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 78328368
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341536
N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
CID 78327668
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-butylbutanamide
CID 78350755
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
CID 78328371
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
CID 78376572

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The IUPAC name of N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (CID 78330377) is N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is CCC(C)NC(=O)CCCCCN1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The InChIKey is GCRGWPZTONVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-13(2)19-16(22)11-5-4-8-12-21-17(23)14-9-6-7-10-15(14)20-18(21)24/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,19,22).
What are the key properties of N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide has a molecular weight of 347.48 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 78330377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).