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

C24H24N4O4S2 — CID 59262735

IUPAC[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCOC[C@H]1CCCN1C(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C24H24N4O4S2/c1-32-14-17-6-4-10-28(17)23(29)21-12-19-20(33-21)9-8-15-13-25-24(27-22(15)19)26-16-5-3-7-18(11-16)34(2,30)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,25,26,27)/t17-/m1/s1
InChIKeyVBIBMRWHMCWKHG-QGZVFWFLSA-N
MW496.61 g/mol
LogP4.24
Rot. Bonds6

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

[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262735) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262735
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCOC[C@H]1CCCN1C(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C24H24N4O4S2/c1-32-14-17-6-4-10-28(17)23(29)21-12-19-20(33-21)9-8-15-13-25-24(27-22(15)19)26-16-5-3-7-18(11-16)34(2,30)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,25,26,27)/t17-/m1/s1
InChIKeyVBIBMRWHMCWKHG-QGZVFWFLSA-N
XLogP4.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262735) is [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is COC[C@H]1CCCN1C(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1.
What is the InChIKey of [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is VBIBMRWHMCWKHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-32-14-17-6-4-10-28(17)23(29)21-12-19-20(33-21)9-8-15-13-25-24(27-22(15)19)26-16-5-3-7-18(11-16)34(2,30)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 496.61 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).