2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide

C29H31N3O4S — CID 142869676

IUPAC2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(C)c3sc(CN4CCOC[C@@H]4[C@H](O)c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C29H31N3O4S/c1-19-8-10-20(11-9-19)15-30-28(35)24-17-31(2)29-23(27(24)34)14-22(37-29)16-32-12-13-36-18-25(32)26(33)21-6-4-3-5-7-21/h3-11,14,17,25-26,33H,12-13,15-16,18H2,1-2H3,(H,30,35)/t25-,26-/m1/s1
InChIKeyHAGCJSLZLOQYNN-CLJLJLNGSA-N
MW517.65 g/mol
LogP3.77
Rot. Bonds7

About 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide

2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 142869676) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
PubChem CID142869676
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(C)c3sc(CN4CCOC[C@@H]4[C@H](O)c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C29H31N3O4S/c1-19-8-10-20(11-9-19)15-30-28(35)24-17-31(2)29-23(27(24)34)14-22(37-29)16-32-12-13-36-18-25(32)26(33)21-6-4-3-5-7-21/h3-11,14,17,25-26,33H,12-13,15-16,18H2,1-2H3,(H,30,35)/t25-,26-/m1/s1
InChIKeyHAGCJSLZLOQYNN-CLJLJLNGSA-N
XLogP3.77
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 142869676) is 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide is Cc1ccc(CNC(=O)c2cn(C)c3sc(CN4CCOC[C@@H]4[C@H](O)c4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is HAGCJSLZLOQYNN-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-19-8-10-20(11-9-19)15-30-28(35)24-17-31(2)29-23(27(24)34)14-22(37-29)16-32-12-13-36-18-25(32)26(33)21-6-4-3-5-7-21/h3-11,14,17,25-26,33H,12-13,15-16,18H2,1-2H3,(H,30,35)/t25-,26-/m1/s1.
What are the key properties of 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?
2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 142869676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).