(E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

C19H22N4OS — CID 5456040

About (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 5456040) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 5456040
• Molecular Formula: C19H22N4OS
• Molecular Weight: 354.48 g/mol
• Exact Mass: 354.15
• IUPAC Name: (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
• SMILES: CCn1ncc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1C
• InChI: InChI=1S/C19H22N4OS/c1-4-23-13(3)14(11-21-23)6-8-18(24)22-19-16(10-20)15-7-5-12(2)9-17(15)25-19/h6,8,11-12H,4-5,7,9H2,1-3H3,(H,22,24)/b8-6+/t12-/m1/s1
• InChIKey: RAJBCCDMXPHRLO-WAFBPQNNSA-N
• XLogP: 3.92
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (CID 5456040) is (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is CCn1ncc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1C.

What is the InChIKey of (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

The InChIKey is RAJBCCDMXPHRLO-WAFBPQNNSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-23-13(3)14(11-21-23)6-8-18(24)22-19-16(10-20)15-7-5-12(2)9-17(15)25-19/h6,8,11-12H,4-5,7,9H2,1-3H3,(H,22,24)/b8-6+/t12-/m1/s1.

What are the key properties of (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

(E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 354.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 5456040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).