5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C35H30N6O7S — CID 56961507

IUPAC5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
InChIKeyMGYNRIYGDOFIPG-UHFFFAOYSA-N
MW678.73 g/mol
LogP5.03
Rot. Bonds6

About 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 56961507) has the molecular formula C35H30N6O7S and a molecular weight of 678.73 g/mol. Its IUPAC name is 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID56961507
Molecular FormulaC35H30N6O7S
Molecular Weight678.73 g/mol
Exact Mass678.19
IUPAC Name5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
InChIKeyMGYNRIYGDOFIPG-UHFFFAOYSA-N
XLogP5.03
TPSA176.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 56961507) is 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is MGYNRIYGDOFIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39).
What are the key properties of 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 678.73 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 56961507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).