N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide

C27H33N3O2S — CID 2407412

IUPACN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
SMILESCc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN(C)C4CCCCC4)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C27H33N3O2S/c1-18-10-12-21(32-18)13-11-19-14-22-23(16-28)26(33-25(22)27(2,3)15-19)29-24(31)17-30(4)20-8-6-5-7-9-20/h10-14,20H,5-9,15,17H2,1-4H3,(H,29,31)/b13-11+
InChIKeyURSRZZFAVLZYBP-ACCUITESSA-N
MW463.65 g/mol
LogP6.50
Rot. Bonds6

About N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide

N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide (PubChem CID 2407412) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 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-[cyclohexyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
PubChem CID2407412
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
SMILESCc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN(C)C4CCCCC4)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C27H33N3O2S/c1-18-10-12-21(32-18)13-11-19-14-22-23(16-28)26(33-25(22)27(2,3)15-19)29-24(31)17-30(4)20-8-6-5-7-9-20/h10-14,20H,5-9,15,17H2,1-4H3,(H,29,31)/b13-11+
InChIKeyURSRZZFAVLZYBP-ACCUITESSA-N
XLogP6.50
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]acetamide (CID 2407412) is N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]acetamide is Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN(C)C4CCCCC4)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-[cyclohexyl(methyl)amino]acetamide?
The InChIKey is URSRZZFAVLZYBP-ACCUITESSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-18-10-12-21(32-18)13-11-19-14-22-23(16-28)26(33-25(22)27(2,3)15-19)29-24(31)17-30(4)20-8-6-5-7-9-20/h10-14,20H,5-9,15,17H2,1-4H3,(H,29,31)/b13-11+.
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-[cyclohexyl(methyl)amino]acetamide?
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[cyclohexyl(methyl)amino]acetamide has a molecular weight of 463.65 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[cyclohexyl(methyl)amino]acetamide is sourced from PubChem (CID 2407412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).