(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

C17H11ClF3NOS — CID 24676799

IUPAC(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)s1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NOS/c18-15-8-6-14(24-15)7-9-16(23)22-10-2-4-12-3-1-5-13(11-12)17(19,20)21/h1,3,5-9,11H,10H2,(H,22,23)/b9-7+
InChIKeyKCQLCFOXRSZBLC-VQHVLOKHSA-N
MW369.80 g/mol
LogP4.60
Rot. Bonds3

About (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (PubChem CID 24676799) has the molecular formula C17H11ClF3NOS and a molecular weight of 369.80 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
PubChem CID24676799
Molecular FormulaC17H11ClF3NOS
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)s1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NOS/c18-15-8-6-14(24-15)7-9-16(23)22-10-2-4-12-3-1-5-13(11-12)17(19,20)21/h1,3,5-9,11H,10H2,(H,22,23)/b9-7+
InChIKeyKCQLCFOXRSZBLC-VQHVLOKHSA-N
XLogP4.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676762
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676756
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676759
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
CID 112818121
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (CID 24676799) is (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)s1)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The InChIKey is KCQLCFOXRSZBLC-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H11ClF3NOS/c18-15-8-6-14(24-15)7-9-16(23)22-10-2-4-12-3-1-5-13(11-12)17(19,20)21/h1,3,5-9,11H,10H2,(H,22,23)/b9-7+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide has a molecular weight of 369.80 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is sourced from PubChem (CID 24676799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).