(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide

C19H15Cl3N4OS2 — CID 54591661

IUPAC(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C19H15Cl3N4OS2/c20-19(21,22)17(25-15(27)9-8-13-6-3-11-29-13)26-18(28)24-14-7-1-4-12-5-2-10-23-16(12)14/h1-11,17H,(H,25,27)(H2,24,26,28)/b9-8+
InChIKeyGAWTWVJGQPXWSH-CMDGGOBGSA-N
MW485.85 g/mol
LogP5.11
Rot. Bonds5

About (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide

(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide (PubChem CID 54591661) has the molecular formula C19H15Cl3N4OS2 and a molecular weight of 485.85 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
PubChem CID54591661
Molecular FormulaC19H15Cl3N4OS2
Molecular Weight485.85 g/mol
Exact Mass483.98
IUPAC Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C19H15Cl3N4OS2/c20-19(21,22)17(25-15(27)9-8-13-6-3-11-29-13)26-18(28)24-14-7-1-4-12-5-2-10-23-16(12)14/h1-11,17H,(H,25,27)(H2,24,26,28)/b9-8+
InChIKeyGAWTWVJGQPXWSH-CMDGGOBGSA-N
XLogP5.11
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 178128236
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
CID 1380207
3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 139519224
(E)-N-[(2-methylquinolin-8-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1114505
(E)-3-phenyl-N-quinolin-8-ylprop-2-enamide
CID 952598
methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate
CID 139519155
(E)-N-(1,2,2,2-tetrachloroethyl)-3-thiophen-2-ylprop-2-enamide
CID 118037754
3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid
CID 139519233
(2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane
CID 160864090
3-(5-bromothiophen-2-yl)-N-quinolin-8-ylprop-2-enamide
CID 78778651

Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide (CID 54591661) is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide is O=C(/C=C/c1cccs1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
The InChIKey is GAWTWVJGQPXWSH-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15Cl3N4OS2/c20-19(21,22)17(25-15(27)9-8-13-6-3-11-29-13)26-18(28)24-14-7-1-4-12-5-2-10-23-16(12)14/h1-11,17H,(H,25,27)(H2,24,26,28)/b9-8+.
What are the key properties of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide has a molecular weight of 485.85 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 54591661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).