(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide

C17H18FNO2S — CID 42938969

IUPAC(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide
SMILESCOCC(C)NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H18FNO2S/c1-12(11-21-2)19-17(20)10-8-15-7-9-16(22-15)13-3-5-14(18)6-4-13/h3-10,12H,11H2,1-2H3,(H,19,20)/b10-8+
InChIKeyWDMIHTDHNVXKSH-CSKARUKUSA-N
MW319.40 g/mol
LogP3.72
Rot. Bonds6

About (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide

(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide (PubChem CID 42938969) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide
PubChem CID42938969
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide
SMILESCOCC(C)NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H18FNO2S/c1-12(11-21-2)19-17(20)10-8-15-7-9-16(22-15)13-3-5-14(18)6-4-13/h3-10,12H,11H2,1-2H3,(H,19,20)/b10-8+
InChIKeyWDMIHTDHNVXKSH-CSKARUKUSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide (CID 42938969) is (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide is COCC(C)NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide?
The InChIKey is WDMIHTDHNVXKSH-CSKARUKUSA-N. The full InChI is InChI=1S/C17H18FNO2S/c1-12(11-21-2)19-17(20)10-8-15-7-9-16(22-15)13-3-5-14(18)6-4-13/h3-10,12H,11H2,1-2H3,(H,19,20)/b10-8+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide?
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide has a molecular weight of 319.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide is sourced from PubChem (CID 42938969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).