ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride

C34H32ClN3O4S — CID 11520077

IUPACethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn(Cc2ccccc2C#N)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIInChI=1S/C34H31N3O4S.ClH/c1-4-41-34(39)29-22-37(20-26-13-9-8-12-25(26)18-35)33-30(31(29)38)28(21-36(2)19-23-10-6-5-7-11-23)32(42-33)24-14-16-27(40-3)17-15-24;/h5-17,22H,4,19-21H2,1-3H3;1H
InChIKeyYYGGERILZSOKIN-UHFFFAOYSA-N
MW614.17 g/mol
LogP6.89
Rot. Bonds10

About ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride (PubChem CID 11520077) has the molecular formula C34H32ClN3O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
PubChem CID11520077
Molecular FormulaC34H32ClN3O4S
Molecular Weight614.17 g/mol
Exact Mass613.18
IUPAC Nameethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn(Cc2ccccc2C#N)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIInChI=1S/C34H31N3O4S.ClH/c1-4-41-34(39)29-22-37(20-26-13-9-8-12-25(26)18-35)33-30(31(29)38)28(21-36(2)19-23-10-6-5-7-11-23)32(42-33)24-14-16-27(40-3)17-15-24;/h5-17,22H,4,19-21H2,1-3H3;1H
InChIKeyYYGGERILZSOKIN-UHFFFAOYSA-N
XLogP6.89
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.17
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride (CID 11520077) is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride is CCOC(=O)c1cn(Cc2ccccc2C#N)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl.
What is the InChIKey of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
The InChIKey is YYGGERILZSOKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4S.ClH/c1-4-41-34(39)29-22-37(20-26-13-9-8-12-25(26)18-35)33-30(31(29)38)28(21-36(2)19-23-10-6-5-7-11-23)32(42-33)24-14-16-27(40-3)17-15-24;/h5-17,22H,4,19-21H2,1-3H3;1H.
What are the key properties of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride has a molecular weight of 614.17 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 11520077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).