methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate

C22H29NO4S — CID 141111310

IUPACmethyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate
SMILESCCCC(=O)N(C)Cc1cc(-c2ccc([C@](C)(OCC)C(=O)OC)cc2)cs1
InChIInChI=1S/C22H29NO4S/c1-6-8-20(24)23(4)14-19-13-17(15-28-19)16-9-11-18(12-10-16)22(3,27-7-2)21(25)26-5/h9-13,15H,6-8,14H2,1-5H3/t22-/m0/s1
InChIKeyJBKCQOIUJCLSAF-QFIPXVFZSA-N
MW403.54 g/mol
LogP4.60
Rot. Bonds9

About methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate

methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate (PubChem CID 141111310) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate
PubChem CID141111310
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Namemethyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate
SMILESCCCC(=O)N(C)Cc1cc(-c2ccc([C@](C)(OCC)C(=O)OC)cc2)cs1
InChIInChI=1S/C22H29NO4S/c1-6-8-20(24)23(4)14-19-13-17(15-28-19)16-9-11-18(12-10-16)22(3,27-7-2)21(25)26-5/h9-13,15H,6-8,14H2,1-5H3/t22-/m0/s1
InChIKeyJBKCQOIUJCLSAF-QFIPXVFZSA-N
XLogP4.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate?
The IUPAC name of methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate (CID 141111310) is methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate?
The canonical SMILES for methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate is CCCC(=O)N(C)Cc1cc(-c2ccc([C@](C)(OCC)C(=O)OC)cc2)cs1.
What is the InChIKey of methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate?
The InChIKey is JBKCQOIUJCLSAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-6-8-20(24)23(4)14-19-13-17(15-28-19)16-9-11-18(12-10-16)22(3,27-7-2)21(25)26-5/h9-13,15H,6-8,14H2,1-5H3/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate?
methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate has a molecular weight of 403.54 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 141111310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).