3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one

C32H32N2O4S — CID 12052601

IUPAC3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(CO)cn3Cc2ccccc2OC)cc1
InChIInChI=1S/C32H32N2O4S/c1-33(17-22-9-5-4-6-10-22)20-27-29-30(36)25(21-35)19-34(18-24-11-7-8-12-28(24)38-3)32(29)39-31(27)23-13-15-26(37-2)16-14-23/h4-16,19,35H,17-18,20-21H2,1-3H3
InChIKeyFNRHWGRIFZGRFW-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.92
Rot. Bonds10

About 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one

3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one (PubChem CID 12052601) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one
PubChem CID12052601
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Name3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(CO)cn3Cc2ccccc2OC)cc1
InChIInChI=1S/C32H32N2O4S/c1-33(17-22-9-5-4-6-10-22)20-27-29-30(36)25(21-35)19-34(18-24-11-7-8-12-28(24)38-3)32(29)39-31(27)23-13-15-26(37-2)16-14-23/h4-16,19,35H,17-18,20-21H2,1-3H3
InChIKeyFNRHWGRIFZGRFW-UHFFFAOYSA-N
XLogP5.92
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one (CID 12052601) is 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one is COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(CO)cn3Cc2ccccc2OC)cc1.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one?
The InChIKey is FNRHWGRIFZGRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-33(17-22-9-5-4-6-10-22)20-27-29-30(36)25(21-35)19-34(18-24-11-7-8-12-28(24)38-3)32(29)39-31(27)23-13-15-26(37-2)16-14-23/h4-16,19,35H,17-18,20-21H2,1-3H3.
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one?
3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one has a molecular weight of 540.69 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 12052601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).