3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol

C23H19N3O3S2 — CID 70947087

IUPAC3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
SMILESCS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)cc1
InChIInChI=1S/C23H19N3O3S2/c1-31(28,29)18-8-6-16(7-9-18)25-23-24-13-15-5-10-20-19(22(15)26-23)12-21(30-20)14-3-2-4-17(27)11-14/h2-4,6-9,11-13,27H,5,10H2,1H3,(H,24,25,26)
InChIKeyPTQBXIDSEFJPIU-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.82
Rot. Bonds4

About 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol

3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol (PubChem CID 70947087) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
PubChem CID70947087
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC Name3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
SMILESCS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)cc1
InChIInChI=1S/C23H19N3O3S2/c1-31(28,29)18-8-6-16(7-9-18)25-23-24-13-15-5-10-20-19(22(15)26-23)12-21(30-20)14-3-2-4-17(27)11-14/h2-4,6-9,11-13,27H,5,10H2,1H3,(H,24,25,26)
InChIKeyPTQBXIDSEFJPIU-UHFFFAOYSA-N
XLogP4.82
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
The IUPAC name of 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol (CID 70947087) is 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol.
What is the SMILES notation for 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
The canonical SMILES for 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol is CS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)cc1.
What is the InChIKey of 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
The InChIKey is PTQBXIDSEFJPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-31(28,29)18-8-6-16(7-9-18)25-23-24-13-15-5-10-20-19(22(15)26-23)12-21(30-20)14-3-2-4-17(27)11-14/h2-4,6-9,11-13,27H,5,10H2,1H3,(H,24,25,26).
What are the key properties of 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol has a molecular weight of 449.56 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol is sourced from PubChem (CID 70947087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).