ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate

C22H21F2NO3S2 — CID 140935641

IUPACethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)c1ccc(C)cc1)c1ccc(-c2cc(F)ccc2F)s1
InChIInChI=1S/C22H21F2NO3S2/c1-3-28-22(26)13-19(25-30(27)16-7-4-14(2)5-8-16)21-11-10-20(29-21)17-12-15(23)6-9-18(17)24/h4-12,19,25H,3,13H2,1-2H3/t19-,30+/m0/s1
InChIKeyNCBSIXVPJSXIOH-WWOZWPLTSA-N
MW449.54 g/mol
LogP5.31
Rot. Bonds8

About ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate

ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate (PubChem CID 140935641) has the molecular formula C22H21F2NO3S2 and a molecular weight of 449.54 g/mol. Its IUPAC name is ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
PubChem CID140935641
Molecular FormulaC22H21F2NO3S2
Molecular Weight449.54 g/mol
Exact Mass449.09
IUPAC Nameethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)c1ccc(C)cc1)c1ccc(-c2cc(F)ccc2F)s1
InChIInChI=1S/C22H21F2NO3S2/c1-3-28-22(26)13-19(25-30(27)16-7-4-14(2)5-8-16)21-11-10-20(29-21)17-12-15(23)6-9-18(17)24/h4-12,19,25H,3,13H2,1-2H3/t19-,30+/m0/s1
InChIKeyNCBSIXVPJSXIOH-WWOZWPLTSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate with MolForge

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Related Compounds

ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 102245223
ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 12032163
Methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate
CID 67579174
Methyl 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate
CID 67579393
Methyl 4-[5-[5,6,6,6-tetrafluoro-1-[(4-fluorophenyl)sulfonylamino]-5-(trifluoromethyl)hexyl]thiophen-2-yl]butanoate
CID 88295683
Methyl 4-[5-[4,4,5,5,6,7,7,7-octafluoro-1-[(4-fluorophenyl)sulfonylamino]-6-(trifluoromethyl)heptyl]thiophen-2-yl]butanoate
CID 88295695
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
CID 122647838
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate
CID 135226619
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate
CID 135231693
methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
CID 135232034
Methyl 4-[5-[cyclohexyl-[(4-fluorophenyl)sulfonylamino]methyl]thiophen-2-yl]butanoate
CID 139712781
Methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate
CID 139712790

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate (CID 140935641) is ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate is CCOC(=O)C[C@H](N[S@](=O)c1ccc(C)cc1)c1ccc(-c2cc(F)ccc2F)s1.
What is the InChIKey of ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
The InChIKey is NCBSIXVPJSXIOH-WWOZWPLTSA-N. The full InChI is InChI=1S/C22H21F2NO3S2/c1-3-28-22(26)13-19(25-30(27)16-7-4-14(2)5-8-16)21-11-10-20(29-21)17-12-15(23)6-9-18(17)24/h4-12,19,25H,3,13H2,1-2H3/t19-,30+/m0/s1.
What are the key properties of ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate has a molecular weight of 449.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate is sourced from PubChem (CID 140935641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).