2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide

C19H18N4O2S — CID 4007553

IUPAC2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
SMILESCN(C)c1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIInChI=1S/C19H18N4O2S/c1-23(2)17-8-7-13(25-17)9-12(10-20)18(24)22-19-15(11-21)14-5-3-4-6-16(14)26-19/h7-9H,3-6H2,1-2H3,(H,22,24)
InChIKeyINEFNGQQTZKGLD-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.70
Rot. Bonds4

About 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide

2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide (PubChem CID 4007553) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
PubChem CID4007553
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
SMILESCN(C)c1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIInChI=1S/C19H18N4O2S/c1-23(2)17-8-7-13(25-17)9-12(10-20)18(24)22-19-15(11-21)14-5-3-4-6-16(14)26-19/h7-9H,3-6H2,1-2H3,(H,22,24)
InChIKeyINEFNGQQTZKGLD-UHFFFAOYSA-N
XLogP3.70
TPSA93.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
The IUPAC name of 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) is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide is CN(C)c1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)o1.
What is the InChIKey of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
The InChIKey is INEFNGQQTZKGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-23(2)17-8-7-13(25-17)9-12(10-20)18(24)22-19-15(11-21)14-5-3-4-6-16(14)26-19/h7-9H,3-6H2,1-2H3,(H,22,24).
What are the key properties of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide has a molecular weight of 366.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4007553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).