4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate

C22H16N3O3S2- — CID 70947057

IUPAC4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
SMILESO=S([O-])c1ccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)cc1
InChIInChI=1S/C22H17N3O3S2/c26-16-3-1-2-13(10-16)20-11-18-19(29-20)9-4-14-12-23-22(25-21(14)18)24-15-5-7-17(8-6-15)30(27)28/h1-3,5-8,10-12,26H,4,9H2,(H,27,28)(H,23,24,25)/p-1
InChIKeyUJGMQHGGMZYLLY-UHFFFAOYSA-M
MW434.52 g/mol
LogP4.66
Rot. Bonds4

About 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate

4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate (PubChem CID 70947057) has the molecular formula C22H16N3O3S2- and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate.

Molecular Properties

Compound Name4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
PubChem CID70947057
Molecular FormulaC22H16N3O3S2-
Molecular Weight434.52 g/mol
Exact Mass434.06
IUPAC Name4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
SMILESO=S([O-])c1ccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)cc1
InChIInChI=1S/C22H17N3O3S2/c26-16-3-1-2-13(10-16)20-11-18-19(29-20)9-4-14-12-23-22(25-21(14)18)24-15-5-7-17(8-6-15)30(27)28/h1-3,5-8,10-12,26H,4,9H2,(H,27,28)(H,23,24,25)/p-1
InChIKeyUJGMQHGGMZYLLY-UHFFFAOYSA-M
XLogP4.66
TPSA98.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
The IUPAC name of 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate (CID 70947057) is 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate.
What is the SMILES notation for 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
The canonical SMILES for 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate is O=S([O-])c1ccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)cc1.
What is the InChIKey of 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
The InChIKey is UJGMQHGGMZYLLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N3O3S2/c26-16-3-1-2-13(10-16)20-11-18-19(29-20)9-4-14-12-23-22(25-21(14)18)24-15-5-7-17(8-6-15)30(27)28/h1-3,5-8,10-12,26H,4,9H2,(H,27,28)(H,23,24,25)/p-1.
What are the key properties of 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate has a molecular weight of 434.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate is sourced from PubChem (CID 70947057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).