3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide

C21H19Cl3N4OS2 — CID 2830507

About 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide

3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 2830507) has the molecular formula C21H19Cl3N4OS2 and a molecular weight of 513.90 g/mol. Its IUPAC name is 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
• PubChem CID: 2830507
• Molecular Formula: C21H19Cl3N4OS2
• Molecular Weight: 513.90 g/mol
• Exact Mass: 512.01
• IUPAC Name: 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
• SMILES: N#Cc1c(NC(=S)NC(NC(=O)C=Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2
• InChI: InChI=1S/C21H19Cl3N4OS2/c22-21(23,24)19(26-17(29)11-10-13-6-2-1-3-7-13)28-20(30)27-18-15(12-25)14-8-4-5-9-16(14)31-18/h1-3,6-7,10-11,19H,4-5,8-9H2,(H,26,29)(H2,27,28,30)
• InChIKey: SAMARFHZEGYCIT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 76.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.90
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide (CID 2830507) is 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide.

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

The canonical SMILES for 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide is N#Cc1c(NC(=S)NC(NC(=O)C=Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2.

What is the InChIKey of 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide?

The InChIKey is SAMARFHZEGYCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4OS2/c22-21(23,24)19(26-17(29)11-10-13-6-2-1-3-7-13)28-20(30)27-18-15(12-25)14-8-4-5-9-16(14)31-18/h1-3,6-7,10-11,19H,4-5,8-9H2,(H,26,29)(H2,27,28,30).

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

3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 513.90 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 2830507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).