2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide

C30H31N3O4S — CID 142972296

IUPAC2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
SMILESCCCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(CNCC(O)c3cc4ccccc4o3)sc21
InChIInChI=1S/C30H31N3O4S/c1-3-12-33-18-24(29(36)32-15-20-10-8-19(2)9-11-20)28(35)23-14-22(38-30(23)33)16-31-17-25(34)27-13-21-6-4-5-7-26(21)37-27/h4-11,13-14,18,25,31,34H,3,12,15-17H2,1-2H3,(H,32,36)
InChIKeyCLCXWWKZECBMMQ-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.28
Rot. Bonds10

About 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide (PubChem CID 142972296) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
PubChem CID142972296
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
SMILESCCCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(CNCC(O)c3cc4ccccc4o3)sc21
InChIInChI=1S/C30H31N3O4S/c1-3-12-33-18-24(29(36)32-15-20-10-8-19(2)9-11-20)28(35)23-14-22(38-30(23)33)16-31-17-25(34)27-13-21-6-4-5-7-26(21)37-27/h4-11,13-14,18,25,31,34H,3,12,15-17H2,1-2H3,(H,32,36)
InChIKeyCLCXWWKZECBMMQ-UHFFFAOYSA-N
XLogP5.28
TPSA96.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)amino]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
CID 142869691
2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 15959364
N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 142869701
N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-[(S)-hydroxy(phenyl)methyl]pyrrolidin-1-yl]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
CID 20744384
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
N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 20847446
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283366
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 70106442
1-ethyl-6-methoxy-N-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 30132807
N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11785823
1-ethyl-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
CID 30132048
N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide
CID 57055908

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide (CID 142972296) is 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide is CCCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(CNCC(O)c3cc4ccccc4o3)sc21.
What is the InChIKey of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is CLCXWWKZECBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-3-12-33-18-24(29(36)32-15-20-10-8-19(2)9-11-20)28(35)23-14-22(38-30(23)33)16-31-17-25(34)27-13-21-6-4-5-7-26(21)37-27/h4-11,13-14,18,25,31,34H,3,12,15-17H2,1-2H3,(H,32,36).
What are the key properties of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide?
2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 142972296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).