methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate

C24H22ClN3O6S — CID 118978124

IUPACmethyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate
SMILESCOCCC(C(=O)Nc1ccc(C(=O)OC)s1)c1c(-c2cc(Cl)ccc2C#N)c(OC)c[nH]c1=O
InChIInChI=1S/C24H22ClN3O6S/c1-32-9-8-15(22(29)28-19-7-6-18(35-19)24(31)34-3)21-20(17(33-2)12-27-23(21)30)16-10-14(25)5-4-13(16)11-26/h4-7,10,12,15H,8-9H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyRCCBZPFUYKARHJ-UHFFFAOYSA-N
MW515.98 g/mol
LogP4.18
Rot. Bonds9

About methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate

methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate (PubChem CID 118978124) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate
PubChem CID118978124
Molecular FormulaC24H22ClN3O6S
Molecular Weight515.98 g/mol
Exact Mass515.09
IUPAC Namemethyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate
SMILESCOCCC(C(=O)Nc1ccc(C(=O)OC)s1)c1c(-c2cc(Cl)ccc2C#N)c(OC)c[nH]c1=O
InChIInChI=1S/C24H22ClN3O6S/c1-32-9-8-15(22(29)28-19-7-6-18(35-19)24(31)34-3)21-20(17(33-2)12-27-23(21)30)16-10-14(25)5-4-13(16)11-26/h4-7,10,12,15H,8-9H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyRCCBZPFUYKARHJ-UHFFFAOYSA-N
XLogP4.18
TPSA130.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate (CID 118978124) is methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate is COCCC(C(=O)Nc1ccc(C(=O)OC)s1)c1c(-c2cc(Cl)ccc2C#N)c(OC)c[nH]c1=O.
What is the InChIKey of methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate?
The InChIKey is RCCBZPFUYKARHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O6S/c1-32-9-8-15(22(29)28-19-7-6-18(35-19)24(31)34-3)21-20(17(33-2)12-27-23(21)30)16-10-14(25)5-4-13(16)11-26/h4-7,10,12,15H,8-9H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate?
methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate has a molecular weight of 515.98 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-methoxybutanoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 118978124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).