3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid

C23H27N3O2S — CID 163196464

IUPAC3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid
SMILESCCCCNc1nc(SCCCC)nc2ccc(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C23H27N3O2S/c1-3-5-12-24-21-19-15-17(16-8-7-9-18(14-16)22(27)28)10-11-20(19)25-23(26-21)29-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFZYOUKXFQZCBAU-UHFFFAOYSA-N
MW409.56 g/mol
LogP6.10
Rot. Bonds10

About 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid

3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid (PubChem CID 163196464) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid
PubChem CID163196464
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid
SMILESCCCCNc1nc(SCCCC)nc2ccc(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C23H27N3O2S/c1-3-5-12-24-21-19-15-17(16-8-7-9-18(14-16)22(27)28)10-11-20(19)25-23(26-21)29-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFZYOUKXFQZCBAU-UHFFFAOYSA-N
XLogP6.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid?
The IUPAC name of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid (CID 163196464) is 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid is CCCCNc1nc(SCCCC)nc2ccc(-c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid?
The InChIKey is FZYOUKXFQZCBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-5-12-24-21-19-15-17(16-8-7-9-18(14-16)22(27)28)10-11-20(19)25-23(26-21)29-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid?
3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid has a molecular weight of 409.56 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]benzoic acid is sourced from PubChem (CID 163196464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).