(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide

C24H18N6O5S2 — CID 6197189

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

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide (PubChem CID 6197189) has the molecular formula C24H18N6O5S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 6197189
• Molecular Formula: C24H18N6O5S2
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.08
• IUPAC Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide
• SMILES: N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nccs1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C24H18N6O5S2/c25-11-15(22(32)29-23-18(12-26)17-3-1-2-4-20(17)37-23)9-14-10-16(30(33)34)5-6-19(14)35-13-21(31)28-24-27-7-8-36-24/h5-10H,1-4,13H2,(H,29,32)(H,27,28,31)/b15-9+
• InChIKey: PCDRCFFCHOYIAF-OQLLNIDSSA-N
• XLogP: 4.43
• TPSA: 171.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide (CID 6197189) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]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-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide is N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nccs1)C(=O)Nc1sc2c(c1C#N)CCCC2.

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

The InChIKey is PCDRCFFCHOYIAF-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H18N6O5S2/c25-11-15(22(32)29-23-18(12-26)17-3-1-2-4-20(17)37-23)9-14-10-16(30(33)34)5-6-19(14)35-13-21(31)28-24-27-7-8-36-24/h5-10H,1-4,13H2,(H,29,32)(H,27,28,31)/b15-9+.

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

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide has a molecular weight of 534.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6197189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).