methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate

C27H25ClN2O6S — CID 11410133

IUPACmethyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)COCc2cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn(C)c3s2)cc1
InChIInChI=1S/C27H25ClN2O6S/c1-30-13-22(25(33)29-12-16-3-9-19(28)10-4-16)24(32)21-11-20(37-26(21)30)14-36-15-23(31)17-5-7-18(8-6-17)27(34)35-2/h3-11,13,23,31H,12,14-15H2,1-2H3,(H,29,33)/t23-/m1/s1
InChIKeyRIBGGQCGPYHSHW-HSZRJFAPSA-N
MW541.03 g/mol
LogP4.22
Rot. Bonds9

About methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate

methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate (PubChem CID 11410133) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate
PubChem CID11410133
Molecular FormulaC27H25ClN2O6S
Molecular Weight541.03 g/mol
Exact Mass540.11
IUPAC Namemethyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)COCc2cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn(C)c3s2)cc1
InChIInChI=1S/C27H25ClN2O6S/c1-30-13-22(25(33)29-12-16-3-9-19(28)10-4-16)24(32)21-11-20(37-26(21)30)14-36-15-23(31)17-5-7-18(8-6-17)27(34)35-2/h3-11,13,23,31H,12,14-15H2,1-2H3,(H,29,33)/t23-/m1/s1
InChIKeyRIBGGQCGPYHSHW-HSZRJFAPSA-N
XLogP4.22
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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]-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-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11785823
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-[[[2-(furan-3-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283149
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]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide
CID 142984038
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]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)amino]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
CID 142869691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate (CID 11410133) is methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate is COC(=O)c1ccc([C@H](O)COCc2cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn(C)c3s2)cc1.
What is the InChIKey of methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate?
The InChIKey is RIBGGQCGPYHSHW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-30-13-22(25(33)29-12-16-3-9-19(28)10-4-16)24(32)21-11-20(37-26(21)30)14-36-15-23(31)17-5-7-18(8-6-17)27(34)35-2/h3-11,13,23,31H,12,14-15H2,1-2H3,(H,29,33)/t23-/m1/s1.
What are the key properties of methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate?
methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate has a molecular weight of 541.03 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate is sourced from PubChem (CID 11410133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).