(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide

C32H27N3O3S — CID 21382616

About (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 21382616) has the molecular formula C32H27N3O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 21382616
• Molecular Formula: C32H27N3O3S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.18
• IUPAC Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C32H27N3O3S/c1-2-37-29-17-21(14-15-28(29)38-20-23-10-7-9-22-8-3-4-11-25(22)23)16-24(18-33)31(36)35-32-27(19-34)26-12-5-6-13-30(26)39-32/h3-4,7-11,14-17H,2,5-6,12-13,20H2,1H3,(H,35,36)/b24-16+
• InChIKey: ZFEGBRSJECWPAX-LFVJCYFKSA-N
• XLogP: 7.18
• TPSA: 95.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide (CID 21382616) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

The InChIKey is ZFEGBRSJECWPAX-LFVJCYFKSA-N. The full InChI is InChI=1S/C32H27N3O3S/c1-2-37-29-17-21(14-15-28(29)38-20-23-10-7-9-22-8-3-4-11-25(22)23)16-24(18-33)31(36)35-32-27(19-34)26-12-5-6-13-30(26)39-32/h3-4,7-11,14-17H,2,5-6,12-13,20H2,1H3,(H,35,36)/b24-16+.

What are the key properties of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 533.65 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 21382616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).