(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide

C17H22Cl3N3OS2 — CID 54591740

IUPAC(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)NC1CCCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3N3OS2/c18-17(19,20)15(22-14(24)10-9-13-8-5-11-26-13)23-16(25)21-12-6-3-1-2-4-7-12/h5,8-12,15H,1-4,6-7H2,(H,22,24)(H2,21,23,25)/b10-9+
InChIKeyWFMULCCERWZOLK-MDZDMXLPSA-N
MW454.88 g/mol
LogP4.76
Rot. Bonds5

About (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide

(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide (PubChem CID 54591740) has the molecular formula C17H22Cl3N3OS2 and a molecular weight of 454.88 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide
PubChem CID54591740
Molecular FormulaC17H22Cl3N3OS2
Molecular Weight454.88 g/mol
Exact Mass453.03
IUPAC Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)NC1CCCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3N3OS2/c18-17(19,20)15(22-14(24)10-9-13-8-5-11-26-13)23-16(25)21-12-6-3-1-2-4-7-12/h5,8-12,15H,1-4,6-7H2,(H,22,24)(H2,21,23,25)/b10-9+
InChIKeyWFMULCCERWZOLK-MDZDMXLPSA-N
XLogP4.76
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide (CID 54591740) is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide is O=C(/C=C/c1cccs1)NC(NC(=S)NC1CCCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide?
The InChIKey is WFMULCCERWZOLK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22Cl3N3OS2/c18-17(19,20)15(22-14(24)10-9-13-8-5-11-26-13)23-16(25)21-12-6-3-1-2-4-7-12/h5,8-12,15H,1-4,6-7H2,(H,22,24)(H2,21,23,25)/b10-9+.
What are the key properties of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide?
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide has a molecular weight of 454.88 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 54591740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).