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

C25H22N2O2S — CID 71584474

IUPAC4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
SMILESCC(C)c1nc(SCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N2O2S/c1-16(2)23-26-22-6-4-3-5-21(22)24(27-23)30-15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyJPEWMGPELZLNMY-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.41
Rot. Bonds6

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

4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid (PubChem CID 71584474) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
PubChem CID71584474
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
SMILESCC(C)c1nc(SCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N2O2S/c1-16(2)23-26-22-6-4-3-5-21(22)24(27-23)30-15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyJPEWMGPELZLNMY-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
1-(4-Fluorophenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylethanone
CID 1442866
3-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 3167734
3-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584473
2-[4-[[2-(4-acetylphenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 76328668
4-[[Ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid
CID 90655962
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
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
US9969726, Example 103
CID 118586686
2-[(2-Ethylquinazolin-4-yl)sulfanyl]-1-phenylethan-1-one
CID 856964
4-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 1090735

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid (CID 71584474) is 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid is CC(C)c1nc(SCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2n1.
What is the InChIKey of 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The InChIKey is JPEWMGPELZLNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-16(2)23-26-22-6-4-3-5-21(22)24(27-23)30-15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
4-[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 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid is sourced from PubChem (CID 71584474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).