3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid

C25H22N2O2S — CID 71584473

IUPAC3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
SMILESCC(C)c1nc(SCc2ccc(-c3cccc(C(=O)O)c3)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N2O2S/c1-16(2)23-26-22-9-4-3-8-21(22)24(27-23)30-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyAOOLIMMEWWQVDK-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.41
Rot. Bonds6

About 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid

3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid (PubChem CID 71584473) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
PubChem CID71584473
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
SMILESCC(C)c1nc(SCc2ccc(-c3cccc(C(=O)O)c3)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N2O2S/c1-16(2)23-26-22-9-4-3-8-21(22)24(27-23)30-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyAOOLIMMEWWQVDK-UHFFFAOYSA-N
XLogP6.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 971004
3-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 3167734
4-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584474
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
1-(4-Methylphenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylethanone
CID 1442868
US9969726, Example 103
CID 118586686
4-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 1090735
4-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 1167954
3-[[2-[[6-Fluoro-2-(4-fluorophenyl)-4-quinazolinyl]thio]-1-oxoethyl]amino]benzoic acid
CID 1167955
3-({[(2-Phenyl-4-quinazolinyl)sulfanyl]acetyl}amino)benzoic acid
CID 1207158
Methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
CID 71584351
Methyl 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
CID 71584352

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid (CID 71584473) is 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid is CC(C)c1nc(SCc2ccc(-c3cccc(C(=O)O)c3)cc2)c2ccccc2n1.
What is the InChIKey of 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The InChIKey is AOOLIMMEWWQVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-16(2)23-26-22-9-4-3-8-21(22)24(27-23)30-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid has a molecular weight of 414.53 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid is sourced from PubChem (CID 71584473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).