ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate

C28H30N2O5S — CID 11570616

IUPACethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CN(C)C)c2c1=O
InChIInChI=1S/C28H30N2O5S/c1-6-35-28(32)22-17-30(15-19-9-7-8-10-23(19)34-5)27-24(25(22)31)21(16-29(2)3)26(36-27)18-11-13-20(33-4)14-12-18/h7-14,17H,6,15-16H2,1-5H3
InChIKeyQWXQHEJVLSGXPM-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.03
Rot. Bonds9

About ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate

ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 11570616) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID11570616
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Nameethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CN(C)C)c2c1=O
InChIInChI=1S/C28H30N2O5S/c1-6-35-28(32)22-17-30(15-19-9-7-8-10-23(19)34-5)27-24(25(22)31)21(16-29(2)3)26(36-27)18-11-13-20(33-4)14-12-18/h7-14,17H,6,15-16H2,1-5H3
InChIKeyQWXQHEJVLSGXPM-UHFFFAOYSA-N
XLogP5.03
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate (CID 11570616) is ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CN(C)C)c2c1=O.
What is the InChIKey of ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is QWXQHEJVLSGXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-6-35-28(32)22-17-30(15-19-9-7-8-10-23(19)34-5)27-24(25(22)31)21(16-29(2)3)26(36-27)18-11-13-20(33-4)14-12-18/h7-14,17H,6,15-16H2,1-5H3.
What are the key properties of ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(dimethylamino)methyl]-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 11570616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).