2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide

C23H22N4O4S2 — CID 59262606

IUPAC2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NC5CCOCC5)cc4c3n2)c1
InChIInChI=1S/C23H22N4O4S2/c1-33(29,30)17-4-2-3-16(11-17)26-23-24-13-14-5-6-19-18(21(14)27-23)12-20(32-19)22(28)25-15-7-9-31-10-8-15/h2-6,11-13,15H,7-10H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyXRXNDBPIYPPMPE-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.90
Rot. Bonds5

About 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide

2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide (PubChem CID 59262606) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide
PubChem CID59262606
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NC5CCOCC5)cc4c3n2)c1
InChIInChI=1S/C23H22N4O4S2/c1-33(29,30)17-4-2-3-16(11-17)26-23-24-13-14-5-6-19-18(21(14)27-23)12-20(32-19)22(28)25-15-7-9-31-10-8-15/h2-6,11-13,15H,7-10H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyXRXNDBPIYPPMPE-UHFFFAOYSA-N
XLogP3.90
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide?
The IUPAC name of 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide (CID 59262606) is 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide.
What is the SMILES notation for 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide?
The canonical SMILES for 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide is CS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NC5CCOCC5)cc4c3n2)c1.
What is the InChIKey of 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide?
The InChIKey is XRXNDBPIYPPMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-33(29,30)17-4-2-3-16(11-17)26-23-24-13-14-5-6-19-18(21(14)27-23)12-20(32-19)22(28)25-15-7-9-31-10-8-15/h2-6,11-13,15H,7-10H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide?
2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide is sourced from PubChem (CID 59262606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).