3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide

C36H36F2N4O3S — CID 11592658

IUPAC3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
SMILESCCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)NC(C)C)cn3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C36H36F2N4O3S/c1-5-31(43)40-25-16-14-24(15-17-25)34-27(19-41(4)18-23-10-7-6-8-11-23)32-33(44)28(35(45)39-22(2)3)21-42(36(32)46-34)20-26-29(37)12-9-13-30(26)38/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,45)(H,40,43)
InChIKeyAOSUFTVXIKYDQL-UHFFFAOYSA-N
MW642.77 g/mol
LogP7.18
Rot. Bonds11

About 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide

3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide (PubChem CID 11592658) has the molecular formula C36H36F2N4O3S and a molecular weight of 642.77 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
PubChem CID11592658
Molecular FormulaC36H36F2N4O3S
Molecular Weight642.77 g/mol
Exact Mass642.25
IUPAC Name3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
SMILESCCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)NC(C)C)cn3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C36H36F2N4O3S/c1-5-31(43)40-25-16-14-24(15-17-25)34-27(19-41(4)18-23-10-7-6-8-11-23)32-33(44)28(35(45)39-22(2)3)21-42(36(32)46-34)20-26-29(37)12-9-13-30(26)38/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,45)(H,40,43)
InChIKeyAOSUFTVXIKYDQL-UHFFFAOYSA-N
XLogP7.18
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

T-98475
CID 9874838
N-(4-(7-(2,6-difluorobenzyl)-3-((benzyl(methyl)amino)methyl)-5-isobutyryl-4-oxo-4,7-dihydrothieno[2,3-b]pyridin-2-yl)phenyl)isobutyramide
CID 9809590
1-[4-[5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea
CID 9831689
1-[4-[5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 9853275
Thieno[2,3-b]pyridine-5-carboxylic acid, 7-[(2,6-difluorophenyl)methyl]-4,7-dihydro-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl(phenylmethyl)amino]methyl]-4-oxo-, 1-methylethyl ester, hydrochloride (1:1)
CID 9874837
1-[4-[5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-propan-2-yloxyurea
CID 9896737
1-[4-[5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 9939837
1-(4-(1-(2,6-Difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-ethylurea
CID 9961721
N-{4-[5-[(Benzyl-methyl-amino)-methyl]-1-(2,6-difluoro-benzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidin-6-yl]-phenyl}-propionamide
CID 10985312
3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-5-isobutyryl-2-[4-(3-methyluriedo)phenyl]-4-oxothieno[2,3-b]pyridine
CID 11512905
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
N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
CID 11592777

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide (CID 11592658) is 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide is CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)NC(C)C)cn3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is AOSUFTVXIKYDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O3S/c1-5-31(43)40-25-16-14-24(15-17-25)34-27(19-41(4)18-23-10-7-6-8-11-23)32-33(44)28(35(45)39-22(2)3)21-42(36(32)46-34)20-26-29(37)12-9-13-30(26)38/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,45)(H,40,43).
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 642.77 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 11592658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).