N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

C27H27ClN2O5S — CID 11785823

IUPACN-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCc1ccccc1OC[C@H](O)COCc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1
InChIInChI=1S/C27H27ClN2O5S/c1-17-5-3-4-6-24(17)35-15-20(31)14-34-16-21-11-22-25(32)23(13-30(2)27(22)36-21)26(33)29-12-18-7-9-19(28)10-8-18/h3-11,13,20,31H,12,14-16H2,1-2H3,(H,29,33)/t20-/m1/s1
InChIKeyRBLQZWDFOMXDMU-HXUWFJFHSA-N
MW527.04 g/mol
LogP4.45
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 11785823) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
PubChem CID11785823
Molecular FormulaC27H27ClN2O5S
Molecular Weight527.04 g/mol
Exact Mass526.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCc1ccccc1OC[C@H](O)COCc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1
InChIInChI=1S/C27H27ClN2O5S/c1-17-5-3-4-6-24(17)35-15-20(31)14-34-16-21-11-22-25(32)23(13-30(2)27(22)36-21)26(33)29-12-18-7-9-19(28)10-8-18/h3-11,13,20,31H,12,14-16H2,1-2H3,(H,29,33)/t20-/m1/s1
InChIKeyRBLQZWDFOMXDMU-HXUWFJFHSA-N
XLogP4.45
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283366
methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate
CID 11410133
N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11237516
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide
CID 11421771
N-[(4-chlorophenyl)methyl]-2-[[3-(ethoxyamino)-2-oxopropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 91316836
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-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 5276326
N-[(4-chlorophenyl)methyl]-2-[[[2-(furan-3-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283149
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]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)amino]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
CID 142869691
2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
CID 59072821

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 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) is N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is Cc1ccccc1OC[C@H](O)COCc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is RBLQZWDFOMXDMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c1-17-5-3-4-6-24(17)35-15-20(31)14-34-16-21-11-22-25(32)23(13-30(2)27(22)36-21)26(33)29-12-18-7-9-19(28)10-8-18/h3-11,13,20,31H,12,14-16H2,1-2H3,(H,29,33)/t20-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 527.04 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 11785823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).