ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate

C34H32F2N4O4S — CID 11563584

IUPACethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)NC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIInChI=1S/C34H32F2N4O4S/c1-4-44-33(42)26-20-40(19-24-27(35)11-8-12-28(24)36)32-29(30(26)41)25(18-39(3)17-21-9-6-5-7-10-21)31(45-32)22-13-15-23(16-14-22)38-34(43)37-2/h5-16,20H,4,17-19H2,1-3H3,(H2,37,38,43)
InChIKeyKVQLZXBEOFLUBY-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.62
Rot. Bonds10

About ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 11563584) has the molecular formula C34H32F2N4O4S and a molecular weight of 630.72 g/mol. Its IUPAC name is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID11563584
Molecular FormulaC34H32F2N4O4S
Molecular Weight630.72 g/mol
Exact Mass630.21
IUPAC Nameethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)NC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIInChI=1S/C34H32F2N4O4S/c1-4-44-33(42)26-20-40(19-24-27(35)11-8-12-28(24)36)32-29(30(26)41)25(18-39(3)17-21-9-6-5-7-10-21)31(45-32)22-13-15-23(16-14-22)38-34(43)37-2/h5-16,20H,4,17-19H2,1-3H3,(H2,37,38,43)
InChIKeyKVQLZXBEOFLUBY-UHFFFAOYSA-N
XLogP6.62
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate (CID 11563584) is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)NC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.
What is the InChIKey of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is KVQLZXBEOFLUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O4S/c1-4-44-33(42)26-20-40(19-24-27(35)11-8-12-28(24)36)32-29(30(26)41)25(18-39(3)17-21-9-6-5-7-10-21)31(45-32)22-13-15-23(16-14-22)38-34(43)37-2/h5-16,20H,4,17-19H2,1-3H3,(H2,37,38,43).
What are the key properties of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 630.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(methylcarbamoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 11563584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).