(E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C22H22ClN3O3S — CID 26019511

About (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

(E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 26019511) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• PubChem CID: 26019511
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)C1
• InChI: InChI=1S/C22H22ClN3O3S/c1-22(2,3)14-6-7-15-16(12-24)21(30-19(15)11-14)25-20(27)9-5-13-4-8-17(23)18(10-13)26(28)29/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,25,27)/b9-5+/t14-/m1/s1
• InChIKey: GBLCUTYJTVSVMN-VZUFXWRPSA-N
• XLogP: 5.98
• TPSA: 96.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 26019511) is (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)C1.

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

The InChIKey is GBLCUTYJTVSVMN-VZUFXWRPSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-22(2,3)14-6-7-15-16(12-24)21(30-19(15)11-14)25-20(27)9-5-13-4-8-17(23)18(10-13)26(28)29/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,25,27)/b9-5+/t14-/m1/s1.

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

(E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 443.96 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26019511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).