3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H23N3O3S — CID 60515371

IUPAC3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)c1ccc(OCCNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13(2)14-4-7-16(8-5-14)27-11-10-22-19(25)15-6-9-17-18(12-15)23-21(28)24(3)20(17)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,28)
InChIKeyQZEPULVVRAZTRA-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.53
Rot. Bonds6

About 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 60515371) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID60515371
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)c1ccc(OCCNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13(2)14-4-7-16(8-5-14)27-11-10-22-19(25)15-6-9-17-18(12-15)23-21(28)24(3)20(17)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,28)
InChIKeyQZEPULVVRAZTRA-UHFFFAOYSA-N
XLogP3.53
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.53
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

4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24663733

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 60515371) is 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(C)c1ccc(OCCNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1.
What is the InChIKey of 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QZEPULVVRAZTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13(2)14-4-7-16(8-5-14)27-11-10-22-19(25)15-6-9-17-18(12-15)23-21(28)24(3)20(17)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,28).
What are the key properties of 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 60515371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).