2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide

C22H19FN2O3S — CID 72684548

IUPAC2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)ccc1NC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19FN2O3S/c1-24-22(27)18-13-16(28-2)7-10-19(18)25-21(26)12-9-17-8-11-20(29-17)14-3-5-15(23)6-4-14/h3-13H,1-2H3,(H,24,27)(H,25,26)
InChIKeyVTXBCUDGVNICGO-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.57
Rot. Bonds6

About 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide

2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide (PubChem CID 72684548) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide
PubChem CID72684548
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)ccc1NC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19FN2O3S/c1-24-22(27)18-13-16(28-2)7-10-19(18)25-21(26)12-9-17-8-11-20(29-17)14-3-5-15(23)6-4-14/h3-13H,1-2H3,(H,24,27)(H,25,26)
InChIKeyVTXBCUDGVNICGO-UHFFFAOYSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide
CID 76855623
2-[3-(4-fluorophenyl)prop-2-enoylamino]-5-methoxy-N-methylbenzamide
CID 72684553
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
(E)-N-(3,5-dimethoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668716
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
(E)-N-(5-fluoro-2-methylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 18277303
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
5-methoxy-N-methyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 72684550
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 42938969
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 60576782
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
(E)-N-(2,4-dimethylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667814

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide (CID 72684548) is 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(OC)ccc1NC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide?
The InChIKey is VTXBCUDGVNICGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-24-22(27)18-13-16(28-2)7-10-19(18)25-21(26)12-9-17-8-11-20(29-17)14-3-5-15(23)6-4-14/h3-13H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide?
2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide has a molecular weight of 410.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 72684548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).