(E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid

C23H20N2O3S — CID 10135862

IUPAC(E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(Cn2cccn2)c1OCCc1ccc2ccccc2c1
InChIInChI=1S/C23H20N2O3S/c26-22(27)9-8-20-16-29-21(15-25-12-3-11-24-25)23(20)28-13-10-17-6-7-18-4-1-2-5-19(18)14-17/h1-9,11-12,14,16H,10,13,15H2,(H,26,27)/b9-8+
InChIKeyKCEIPWMLSPDTOL-CMDGGOBGSA-N
MW404.49 g/mol
LogP4.87
Rot. Bonds8

About (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid

(E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 10135862) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID10135862
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name(E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(Cn2cccn2)c1OCCc1ccc2ccccc2c1
InChIInChI=1S/C23H20N2O3S/c26-22(27)9-8-20-16-29-21(15-25-12-3-11-24-25)23(20)28-13-10-17-6-7-18-4-1-2-5-19(18)14-17/h1-9,11-12,14,16H,10,13,15H2,(H,26,27)/b9-8+
InChIKeyKCEIPWMLSPDTOL-CMDGGOBGSA-N
XLogP4.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 10135862) is (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(Cn2cccn2)c1OCCc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KCEIPWMLSPDTOL-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-22(27)9-8-20-16-29-21(15-25-12-3-11-24-25)23(20)28-13-10-17-6-7-18-4-1-2-5-19(18)14-17/h1-9,11-12,14,16H,10,13,15H2,(H,26,27)/b9-8+.
What are the key properties of (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 404.49 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10135862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).