3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid

C24H24N4O3S — CID 44821164

IUPAC3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(NC2CC3CCC2C3)c2ccccc2n1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24N4O3S/c29-21(25-17-5-3-4-16(12-17)23(30)31)13-32-24-27-19-7-2-1-6-18(19)22(28-24)26-20-11-14-8-9-15(20)10-14/h1-7,12,14-15,20H,8-11,13H2,(H,25,29)(H,30,31)(H,26,27,28)
InChIKeyLEFKBRQCMWDLFJ-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.66
Rot. Bonds7

About 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid

3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid (PubChem CID 44821164) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid
PubChem CID44821164
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(NC2CC3CCC2C3)c2ccccc2n1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24N4O3S/c29-21(25-17-5-3-4-16(12-17)23(30)31)13-32-24-27-19-7-2-1-6-18(19)22(28-24)26-20-11-14-8-9-15(20)10-14/h1-7,12,14-15,20H,8-11,13H2,(H,25,29)(H,30,31)(H,26,27,28)
InChIKeyLEFKBRQCMWDLFJ-UHFFFAOYSA-N
XLogP4.66
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18275768
4-(2-bicyclo[2.2.1]heptanylamino)cinnoline-3-carboxylic acid
CID 64624158
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 3656022
3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
CID 45425864
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 11901347
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 7393177
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 7030170
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
CID 18101534
2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11932267
N-[3-(2-bicyclo[2.2.1]heptanylamino)phenyl]acetamide
CID 61309519
N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
CID 164623574

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid (CID 44821164) is 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1nc(NC2CC3CCC2C3)c2ccccc2n1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is LEFKBRQCMWDLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-21(25-17-5-3-4-16(12-17)23(30)31)13-32-24-27-19-7-2-1-6-18(19)22(28-24)26-20-11-14-8-9-15(20)10-14/h1-7,12,14-15,20H,8-11,13H2,(H,25,29)(H,30,31)(H,26,27,28).
What are the key properties of 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 448.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 44821164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).