(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C18H16FN3OS — CID 33087482

IUPAC(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cn1
InChIInChI=1S/C18H16FN3OS/c1-22-12-13(11-20-22)4-9-17(23)21-18(16-3-2-10-24-16)14-5-7-15(19)8-6-14/h2-12,18H,1H3,(H,21,23)/b9-4+/t18-/m1/s1
InChIKeyNPQRAFWVBUHIAB-CHHNCHTKSA-N
MW341.41 g/mol
LogP3.54
Rot. Bonds5

About (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 33087482) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID33087482
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cn1
InChIInChI=1S/C18H16FN3OS/c1-22-12-13(11-20-22)4-9-17(23)21-18(16-3-2-10-24-16)14-5-7-15(19)8-6-14/h2-12,18H,1H3,(H,21,23)/b9-4+/t18-/m1/s1
InChIKeyNPQRAFWVBUHIAB-CHHNCHTKSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 33087482) is (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cn1.
What is the InChIKey of (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is NPQRAFWVBUHIAB-CHHNCHTKSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-22-12-13(11-20-22)4-9-17(23)21-18(16-3-2-10-24-16)14-5-7-15(19)8-6-14/h2-12,18H,1H3,(H,21,23)/b9-4+/t18-/m1/s1.
What are the key properties of (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 341.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 33087482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).