2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide

C23H22N6O4S2 — CID 59262681

IUPAC2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NCCN5CCNC5=O)cc4c3n2)c1
InChIInChI=1S/C23H22N6O4S2/c1-35(32,33)16-4-2-3-15(11-16)27-22-26-13-14-5-6-18-17(20(14)28-22)12-19(34-18)21(30)24-7-9-29-10-8-25-23(29)31/h2-6,11-13H,7-10H2,1H3,(H,24,30)(H,25,31)(H,26,27,28)
InChIKeyHAPGFTWHIBPCOL-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.75
Rot. Bonds7

About 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide

2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide (PubChem CID 59262681) has the molecular formula C23H22N6O4S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide
PubChem CID59262681
Molecular FormulaC23H22N6O4S2
Molecular Weight510.60 g/mol
Exact Mass510.11
IUPAC Name2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NCCN5CCNC5=O)cc4c3n2)c1
InChIInChI=1S/C23H22N6O4S2/c1-35(32,33)16-4-2-3-15(11-16)27-22-26-13-14-5-6-18-17(20(14)28-22)12-19(34-18)21(30)24-7-9-29-10-8-25-23(29)31/h2-6,11-13H,7-10H2,1H3,(H,24,30)(H,25,31)(H,26,27,28)
InChIKeyHAPGFTWHIBPCOL-UHFFFAOYSA-N
XLogP2.75
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide?
The IUPAC name of 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide (CID 59262681) is 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide.
What is the SMILES notation for 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide?
The canonical SMILES for 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide is CS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NCCN5CCNC5=O)cc4c3n2)c1.
What is the InChIKey of 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide?
The InChIKey is HAPGFTWHIBPCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S2/c1-35(32,33)16-4-2-3-15(11-16)27-22-26-13-14-5-6-18-17(20(14)28-22)12-19(34-18)21(30)24-7-9-29-10-8-25-23(29)31/h2-6,11-13H,7-10H2,1H3,(H,24,30)(H,25,31)(H,26,27,28).
What are the key properties of 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide?
2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide is sourced from PubChem (CID 59262681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).