(5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C37H27N5O4S — CID 163703444

IUPAC(5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1ccc(N(c2ccccc2)c2cccc3c(Cn4c(O)c(C#N)c(C)cc4=O)cccc23)s1
InChIInChI=1S/C37H27N5O4S/c1-22-17-33(43)41(37(46)30(22)19-38)21-24-9-7-13-28-27(24)12-8-14-32(28)42(25-10-5-4-6-11-25)34-16-15-26(47-34)18-29-23(2)31(20-39)36(45)40(3)35(29)44/h4-18,46H,21H2,1-3H3/b29-18+
InChIKeyXKEQKOHOJALPJG-RDRPBHBLSA-N
MW637.72 g/mol
LogP6.69
Rot. Bonds6

About (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 163703444) has the molecular formula C37H27N5O4S and a molecular weight of 637.72 g/mol. Its IUPAC name is (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID163703444
Molecular FormulaC37H27N5O4S
Molecular Weight637.72 g/mol
Exact Mass637.18
IUPAC Name(5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1ccc(N(c2ccccc2)c2cccc3c(Cn4c(O)c(C#N)c(C)cc4=O)cccc23)s1
InChIInChI=1S/C37H27N5O4S/c1-22-17-33(43)41(37(46)30(22)19-38)21-24-9-7-13-28-27(24)12-8-14-32(28)42(25-10-5-4-6-11-25)34-16-15-26(47-34)18-29-23(2)31(20-39)36(45)40(3)35(29)44/h4-18,46H,21H2,1-3H3/b29-18+
InChIKeyXKEQKOHOJALPJG-RDRPBHBLSA-N
XLogP6.69
TPSA130.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 163703444) is (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1ccc(N(c2ccccc2)c2cccc3c(Cn4c(O)c(C#N)c(C)cc4=O)cccc23)s1.
What is the InChIKey of (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is XKEQKOHOJALPJG-RDRPBHBLSA-N. The full InChI is InChI=1S/C37H27N5O4S/c1-22-17-33(43)41(37(46)30(22)19-38)21-24-9-7-13-28-27(24)12-8-14-32(28)42(25-10-5-4-6-11-25)34-16-15-26(47-34)18-29-23(2)31(20-39)36(45)40(3)35(29)44/h4-18,46H,21H2,1-3H3/b29-18+.
What are the key properties of (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 637.72 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 163703444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).