4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

C21H22N4O3S — CID 2417850

IUPAC4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-13(2)11-25-20(28)16-5-3-4-6-17(16)24-21(25)29-12-18(26)23-15-9-7-14(8-10-15)19(22)27/h3-10,13H,11-12H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeySUXURHOVMAUBHM-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.88
Rot. Bonds7

About 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (PubChem CID 2417850) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
PubChem CID2417850
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-13(2)11-25-20(28)16-5-3-4-6-17(16)24-21(25)29-12-18(26)23-15-9-7-14(8-10-15)19(22)27/h3-10,13H,11-12H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeySUXURHOVMAUBHM-UHFFFAOYSA-N
XLogP2.88
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4004415
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2094598
4-[[2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 16533660
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
N-(3-cyanophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7991526
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
N-[(2S)-3-methylbutan-2-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7456164
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 6489117
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 163408939
N-[4-(dimethylamino)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713160

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (CID 2417850) is 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is CC(C)Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is SUXURHOVMAUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)11-25-20(28)16-5-3-4-6-17(16)24-21(25)29-12-18(26)23-15-9-7-14(8-10-15)19(22)27/h3-10,13H,11-12H2,1-2H3,(H2,22,27)(H,23,26).
What are the key properties of 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 410.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 2417850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).