(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide

C20H17Cl3N4OS2 — CID 178128236

IUPAC(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(NC(=S)Nc2cccc3cccnc23)C(Cl)(Cl)Cl)s1
InChIInChI=1S/C20H17Cl3N4OS2/c1-12-7-8-14(30-12)9-10-16(28)26-18(20(21,22)23)27-19(29)25-15-6-2-4-13-5-3-11-24-17(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)/b10-9+
InChIKeyKLRLPXPIYUQHAB-MDZDMXLPSA-N
MW499.88 g/mol
LogP5.42
Rot. Bonds5

About (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide

(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide (PubChem CID 178128236) has the molecular formula C20H17Cl3N4OS2 and a molecular weight of 499.88 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
PubChem CID178128236
Molecular FormulaC20H17Cl3N4OS2
Molecular Weight499.88 g/mol
Exact Mass497.99
IUPAC Name(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(NC(=S)Nc2cccc3cccnc23)C(Cl)(Cl)Cl)s1
InChIInChI=1S/C20H17Cl3N4OS2/c1-12-7-8-14(30-12)9-10-16(28)26-18(20(21,22)23)27-19(29)25-15-6-2-4-13-5-3-11-24-17(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)/b10-9+
InChIKeyKLRLPXPIYUQHAB-MDZDMXLPSA-N
XLogP5.42
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 55.42
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-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591661
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
CID 1380207
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
3-(5-bromothiophen-2-yl)-N-quinolin-8-ylprop-2-enamide
CID 78778651
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 178128161
3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 139519224
3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid
CID 139519233
(E)-3-phenyl-N-quinolin-8-ylprop-2-enamide
CID 952598
(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
methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate
CID 139519155
(2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid
CID 170416918

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide (CID 178128236) is (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(NC(=S)Nc2cccc3cccnc23)C(Cl)(Cl)Cl)s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
The InChIKey is KLRLPXPIYUQHAB-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17Cl3N4OS2/c1-12-7-8-14(30-12)9-10-16(28)26-18(20(21,22)23)27-19(29)25-15-6-2-4-13-5-3-11-24-17(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)/b10-9+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide?
(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide has a molecular weight of 499.88 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 178128236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).