(5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile

C27H21N5O3S2 — CID 11613406

IUPAC(5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile
SMILES[H]/N=C1\C(C#N)=C(C)/C(=C2\SC=C(O)N2c2ccccc2)C(=O)N1c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C27H21N5O3S2/c1-14-17(11-28)23(30)32(25-18(12-29)16-9-27(2,3)10-19(33)22(16)37-25)24(35)21(14)26-31(20(34)13-36-26)15-7-5-4-6-8-15/h4-8,13,30,34H,9-10H2,1-3H3/b26-21+,30-23+
InChIKeyKQEYTSPPVJOMPW-VYOVQLHZSA-N
MW527.63 g/mol
LogP5.76
Rot. Bonds2

About (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile

(5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 11613406) has the molecular formula C27H21N5O3S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID11613406
Molecular FormulaC27H21N5O3S2
Molecular Weight527.63 g/mol
Exact Mass527.11
IUPAC Name(5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile
SMILES[H]/N=C1\C(C#N)=C(C)/C(=C2\SC=C(O)N2c2ccccc2)C(=O)N1c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C27H21N5O3S2/c1-14-17(11-28)23(30)32(25-18(12-29)16-9-27(2,3)10-19(33)22(16)37-25)24(35)21(14)26-31(20(34)13-36-26)15-7-5-4-6-8-15/h4-8,13,30,34H,9-10H2,1-3H3/b26-21+,30-23+
InChIKeyKQEYTSPPVJOMPW-VYOVQLHZSA-N
XLogP5.76
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile (CID 11613406) is (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile is [H]/N=C1\C(C#N)=C(C)/C(=C2\SC=C(O)N2c2ccccc2)C(=O)N1c1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is KQEYTSPPVJOMPW-VYOVQLHZSA-N. The full InChI is InChI=1S/C27H21N5O3S2/c1-14-17(11-28)23(30)32(25-18(12-29)16-9-27(2,3)10-19(33)22(16)37-25)24(35)21(14)26-31(20(34)13-36-26)15-7-5-4-6-8-15/h4-8,13,30,34H,9-10H2,1-3H3/b26-21+,30-23+.
What are the key properties of (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile?
(5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 527.63 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 11613406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).