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

C23H22N4O4S2 — CID 59262879

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC[C@H]5CO)cc4c3n2)c1
InChIInChI=1S/C23H22N4O4S2/c1-33(30,31)17-6-2-4-15(10-17)25-23-24-12-14-7-8-19-18(21(14)26-23)11-20(32-19)22(29)27-9-3-5-16(27)13-28/h2,4,6-8,10-12,16,28H,3,5,9,13H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyDFFUDQJKGVASKV-INIZCTEOSA-N
MW482.59 g/mol
LogP3.59
Rot. Bonds5

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

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262879) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262879
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC[C@H]5CO)cc4c3n2)c1
InChIInChI=1S/C23H22N4O4S2/c1-33(30,31)17-6-2-4-15(10-17)25-23-24-12-14-7-8-19-18(21(14)26-23)11-20(32-19)22(29)27-9-3-5-16(27)13-28/h2,4,6-8,10-12,16,28H,3,5,9,13H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyDFFUDQJKGVASKV-INIZCTEOSA-N
XLogP3.59
TPSA112.49 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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262879) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is CS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC[C@H]5CO)cc4c3n2)c1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is DFFUDQJKGVASKV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-33(30,31)17-6-2-4-15(10-17)25-23-24-12-14-7-8-19-18(21(14)26-23)11-20(32-19)22(29)27-9-3-5-16(27)13-28/h2,4,6-8,10-12,16,28H,3,5,9,13H2,1H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).