N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide

C30H32ClN3O4S — CID 142869723

IUPACN-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide
SMILESC/C=C/c1c(CNC[C@@H](O)c2ccccc2)sc2c1c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2CCCO
InChIInChI=1S/C30H32ClN3O4S/c1-2-7-23-26(18-32-17-25(36)21-8-4-3-5-9-21)39-30-27(23)28(37)24(19-34(30)14-6-15-35)29(38)33-16-20-10-12-22(31)13-11-20/h2-5,7-13,19,25,32,35-36H,6,14-18H2,1H3,(H,33,38)/b7-2+/t25-/m1/s1
InChIKeyOPQJVBSCADUHHZ-QKYRPPLUSA-N
MW566.12 g/mol
LogP4.89
Rot. Bonds12

About N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 142869723) has the molecular formula C30H32ClN3O4S and a molecular weight of 566.12 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide
PubChem CID142869723
Molecular FormulaC30H32ClN3O4S
Molecular Weight566.12 g/mol
Exact Mass565.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide
SMILESC/C=C/c1c(CNC[C@@H](O)c2ccccc2)sc2c1c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2CCCO
InChIInChI=1S/C30H32ClN3O4S/c1-2-7-23-26(18-32-17-25(36)21-8-4-3-5-9-21)39-30-27(23)28(37)24(19-34(30)14-6-15-35)29(38)33-16-20-10-12-22(31)13-11-20/h2-5,7-13,19,25,32,35-36H,6,14-18H2,1H3,(H,33,38)/b7-2+/t25-/m1/s1
InChIKeyOPQJVBSCADUHHZ-QKYRPPLUSA-N
XLogP4.89
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.12
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide with MolForge

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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
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]-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
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-4-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 6482396
N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide
CID 142869699
2-[(3,5-dichlorophenyl)methylamino]-1-phenylethanol
CID 60788575
2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10142601
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-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
1-(4-chlorophenyl)-2-(3-phenylpropylamino)ethanol
CID 60724627
methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate
CID 11410133

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide (CID 142869723) is N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide is C/C=C/c1c(CNC[C@@H](O)c2ccccc2)sc2c1c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2CCCO.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is OPQJVBSCADUHHZ-QKYRPPLUSA-N. The full InChI is InChI=1S/C30H32ClN3O4S/c1-2-7-23-26(18-32-17-25(36)21-8-4-3-5-9-21)39-30-27(23)28(37)24(19-34(30)14-6-15-35)29(38)33-16-20-10-12-22(31)13-11-20/h2-5,7-13,19,25,32,35-36H,6,14-18H2,1H3,(H,33,38)/b7-2+/t25-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 566.12 g/mol, XLogP of 4.89, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-7-(3-hydroxypropyl)-4-oxo-3-[(E)-prop-1-enyl]thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 142869723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).