(3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C22H20N4O4S2 — CID 59262710

IUPAC(3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC(O)C5)cc4c3n2)c1
InChIInChI=1S/C22H20N4O4S2/c1-32(29,30)16-4-2-3-14(9-16)24-22-23-11-13-5-6-18-17(20(13)25-22)10-19(31-18)21(28)26-8-7-15(27)12-26/h2-6,9-11,15,27H,7-8,12H2,1H3,(H,23,24,25)
InChIKeyOGCTWGWDMVPSJY-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.20
Rot. Bonds4

About (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

(3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262710) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262710
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name(3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC(O)C5)cc4c3n2)c1
InChIInChI=1S/C22H20N4O4S2/c1-32(29,30)16-4-2-3-14(9-16)24-22-23-11-13-5-6-18-17(20(13)25-22)10-19(31-18)21(28)26-8-7-15(27)12-26/h2-6,9-11,15,27H,7-8,12H2,1H3,(H,23,24,25)
InChIKeyOGCTWGWDMVPSJY-UHFFFAOYSA-N
XLogP3.20
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262710) is (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is CS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC(O)C5)cc4c3n2)c1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is OGCTWGWDMVPSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-32(29,30)16-4-2-3-14(9-16)24-22-23-11-13-5-6-18-17(20(13)25-22)10-19(31-18)21(28)26-8-7-15(27)12-26/h2-6,9-11,15,27H,7-8,12H2,1H3,(H,23,24,25).
What are the key properties of (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
(3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).