ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate

C25H27F2NO3S2 — CID 135231693

IUPACethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate
SMILESCC#Cc1ccc2sc3ccc([C@@](C)(NS(=O)C(C)(C)C)C(F)(F)C(=O)OCC)cc3c2c1
InChIInChI=1S/C25H27F2NO3S2/c1-7-9-16-10-12-20-18(14-16)19-15-17(11-13-21(19)32-20)24(6,28-33(30)23(3,4)5)25(26,27)22(29)31-8-2/h10-15,28H,8H2,1-6H3/t24-,33?/m1/s1
InChIKeyXYBVDUPWHWZHEK-HVQYUPJGSA-N
MW491.63 g/mol
LogP5.89
Rot. Bonds6

About ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate

ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate (PubChem CID 135231693) has the molecular formula C25H27F2NO3S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate
PubChem CID135231693
Molecular FormulaC25H27F2NO3S2
Molecular Weight491.63 g/mol
Exact Mass491.14
IUPAC Nameethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate
SMILESCC#Cc1ccc2sc3ccc([C@@](C)(NS(=O)C(C)(C)C)C(F)(F)C(=O)OCC)cc3c2c1
InChIInChI=1S/C25H27F2NO3S2/c1-7-9-16-10-12-20-18(14-16)19-15-17(11-13-21(19)32-20)24(6,28-33(30)23(3,4)5)25(26,27)22(29)31-8-2/h10-15,28H,8H2,1-6H3/t24-,33?/m1/s1
InChIKeyXYBVDUPWHWZHEK-HVQYUPJGSA-N
XLogP5.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate?
The IUPAC name of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate (CID 135231693) is ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate.
What is the SMILES notation for ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate?
The canonical SMILES for ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate is CC#Cc1ccc2sc3ccc([C@@](C)(NS(=O)C(C)(C)C)C(F)(F)C(=O)OCC)cc3c2c1.
What is the InChIKey of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate?
The InChIKey is XYBVDUPWHWZHEK-HVQYUPJGSA-N. The full InChI is InChI=1S/C25H27F2NO3S2/c1-7-9-16-10-12-20-18(14-16)19-15-17(11-13-21(19)32-20)24(6,28-33(30)23(3,4)5)25(26,27)22(29)31-8-2/h10-15,28H,8H2,1-6H3/t24-,33?/m1/s1.
What are the key properties of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate?
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate has a molecular weight of 491.63 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(8-prop-1-ynyldibenzothiophen-2-yl)butanoate is sourced from PubChem (CID 135231693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).