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

C25H22N2O2S — CID 71584354

IUPAC2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
SMILESCC(C)c1nc(SCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N2O2S/c1-16(2)23-26-22-10-6-5-9-21(22)24(27-23)30-15-17-11-13-18(14-12-17)19-7-3-4-8-20(19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyJUUWERAMXBBZSS-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.41
Rot. Bonds6

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

2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid (PubChem CID 71584354) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
PubChem CID71584354
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
SMILESCC(C)c1nc(SCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N2O2S/c1-16(2)23-26-22-10-6-5-9-21(22)24(27-23)30-15-17-11-13-18(14-12-17)19-7-3-4-8-20(19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyJUUWERAMXBBZSS-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid (CID 71584354) is 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid is CC(C)c1nc(SCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
The InChIKey is JUUWERAMXBBZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-16(2)23-26-22-10-6-5-9-21(22)24(27-23)30-15-17-11-13-18(14-12-17)19-7-3-4-8-20(19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid?
2-[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 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid is sourced from PubChem (CID 71584354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).