[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C24H23NO4S — CID 18205626

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-25(15-21-13-14-30-18-21)23(26)17-29-24(27)12-9-19-7-10-22(11-8-19)28-16-20-5-3-2-4-6-20/h2-14,18H,15-17H2,1H3/b12-9+
InChIKeyWDPVNQUDILEDMT-FMIVXFBMSA-N
MW421.52 g/mol
LogP4.54
Rot. Bonds9

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 18205626) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID18205626
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-25(15-21-13-14-30-18-21)23(26)17-29-24(27)12-9-19-7-10-22(11-8-19)28-16-20-5-3-2-4-6-20/h2-14,18H,15-17H2,1H3/b12-9+
InChIKeyWDPVNQUDILEDMT-FMIVXFBMSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 18205626) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is CN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is WDPVNQUDILEDMT-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-25(15-21-13-14-30-18-21)23(26)17-29-24(27)12-9-19-7-10-22(11-8-19)28-16-20-5-3-2-4-6-20/h2-14,18H,15-17H2,1H3/b12-9+.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 421.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18205626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).