7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide

C25H24N2O5S2 — CID 86269212

IUPAC7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CS(C)(=O)=O)cccc4n3)c(C)c12
InChIInChI=1S/C25H24N2O5S2/c1-14-22-16(12-32-3)8-9-18(15(2)28)24(22)33-23(14)25(29)27-21-11-10-19-17(13-34(4,30)31)6-5-7-20(19)26-21/h5-11H,12-13H2,1-4H3,(H,26,27,29)
InChIKeyLDJQZRMSPBZCDR-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.90
Rot. Bonds7

About 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide

7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 86269212) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID86269212
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Name7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CS(C)(=O)=O)cccc4n3)c(C)c12
InChIInChI=1S/C25H24N2O5S2/c1-14-22-16(12-32-3)8-9-18(15(2)28)24(22)33-23(14)25(29)27-21-11-10-19-17(13-34(4,30)31)6-5-7-20(19)26-21/h5-11H,12-13H2,1-4H3,(H,26,27,29)
InChIKeyLDJQZRMSPBZCDR-UHFFFAOYSA-N
XLogP4.90
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide (CID 86269212) is 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CS(C)(=O)=O)cccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LDJQZRMSPBZCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-14-22-16(12-32-3)8-9-18(15(2)28)24(22)33-23(14)25(29)27-21-11-10-19-17(13-34(4,30)31)6-5-7-20(19)26-21/h5-11H,12-13H2,1-4H3,(H,26,27,29).
What are the key properties of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(methylsulfonylmethyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86269212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).