4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid

C16H14N4O2S — CID 90668543

IUPAC4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid
SMILESNc1nc(=S)c2cc(CNc3ccc(C(=O)O)cc3)ccc2[nH]1
InChIInChI=1S/C16H14N4O2S/c17-16-19-13-6-1-9(7-12(13)14(23)20-16)8-18-11-4-2-10(3-5-11)15(21)22/h1-7,18H,8H2,(H,21,22)(H3,17,19,20,23)
InChIKeyNJWLXMDQUROWBS-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.18
Rot. Bonds4

About 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid

4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid (PubChem CID 90668543) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid
PubChem CID90668543
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid
SMILESNc1nc(=S)c2cc(CNc3ccc(C(=O)O)cc3)ccc2[nH]1
InChIInChI=1S/C16H14N4O2S/c17-16-19-13-6-1-9(7-12(13)14(23)20-16)8-18-11-4-2-10(3-5-11)15(21)22/h1-7,18H,8H2,(H,21,22)(H3,17,19,20,23)
InChIKeyNJWLXMDQUROWBS-UHFFFAOYSA-N
XLogP3.18
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid (CID 90668543) is 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid is Nc1nc(=S)c2cc(CNc3ccc(C(=O)O)cc3)ccc2[nH]1.
What is the InChIKey of 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid?
The InChIKey is NJWLXMDQUROWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-16-19-13-6-1-9(7-12(13)14(23)20-16)8-18-11-4-2-10(3-5-11)15(21)22/h1-7,18H,8H2,(H,21,22)(H3,17,19,20,23).
What are the key properties of 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid?
4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-sulfanylidene-1H-quinazolin-6-yl)methylamino]benzoic acid is sourced from PubChem (CID 90668543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).