N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

C25H22N4O5S — CID 38895869

IUPACN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCc1ccc(/C=C/C2=Cc3c(sc(NC(=O)Cn4cc([N+](=O)[O-])ccc4=O)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C25H22N4O5S/c1-15-4-7-18(34-15)8-5-16-10-19-20(12-26)24(35-23(19)25(2,3)11-16)27-21(30)14-28-13-17(29(32)33)6-9-22(28)31/h4-10,13H,11,14H2,1-3H3,(H,27,30)/b8-5+
InChIKeyWXMZJXJSHQVAAD-VMPITWQZSA-N
MW490.54 g/mol
LogP5.01
Rot. Bonds6

About N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (PubChem CID 38895869) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
PubChem CID38895869
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCc1ccc(/C=C/C2=Cc3c(sc(NC(=O)Cn4cc([N+](=O)[O-])ccc4=O)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C25H22N4O5S/c1-15-4-7-18(34-15)8-5-16-10-19-20(12-26)24(35-23(19)25(2,3)11-16)27-21(30)14-28-13-17(29(32)33)6-9-22(28)31/h4-10,13H,11,14H2,1-3H3,(H,27,30)/b8-5+
InChIKeyWXMZJXJSHQVAAD-VMPITWQZSA-N
XLogP5.01
TPSA131.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide
CID 16377116
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 832076
(E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1001073
4-cyano-N,N,3-trimethyl-5-{[(2E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino}thiophene-2-carboxamide
CID 19580077
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1001071
(Z)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1748497
(Z)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1769947
N-[3-cyano-7,7-dimethyl-5-[(Z)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
CID 2407408
[2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium
CID 2407411
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
CID 2407412
4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide
CID 3511636
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
CID 4007553

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The IUPAC name of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (CID 38895869) is N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The canonical SMILES for N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)Cn4cc([N+](=O)[O-])ccc4=O)c3C#N)C(C)(C)C2)o1.
What is the InChIKey of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The InChIKey is WXMZJXJSHQVAAD-VMPITWQZSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-15-4-7-18(34-15)8-5-16-10-19-20(12-26)24(35-23(19)25(2,3)11-16)27-21(30)14-28-13-17(29(32)33)6-9-22(28)31/h4-10,13H,11,14H2,1-3H3,(H,27,30)/b8-5+.
What are the key properties of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide has a molecular weight of 490.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 38895869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).