2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol

C23H27NO3S — CID 71204280

IUPAC2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol
SMILESCNC(CO)(CO)CCc1ccc(Sc2ccc(-c3ccc(C)o3)cc2)cc1
InChIInChI=1S/C23H27NO3S/c1-17-3-12-22(27-17)19-6-10-21(11-7-19)28-20-8-4-18(5-9-20)13-14-23(15-25,16-26)24-2/h3-12,24-26H,13-16H2,1-2H3
InChIKeyYACOLYWENMTROA-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.28
Rot. Bonds9

About 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol

2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol (PubChem CID 71204280) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol
PubChem CID71204280
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol
SMILESCNC(CO)(CO)CCc1ccc(Sc2ccc(-c3ccc(C)o3)cc2)cc1
InChIInChI=1S/C23H27NO3S/c1-17-3-12-22(27-17)19-6-10-21(11-7-19)28-20-8-4-18(5-9-20)13-14-23(15-25,16-26)24-2/h3-12,24-26H,13-16H2,1-2H3
InChIKeyYACOLYWENMTROA-UHFFFAOYSA-N
XLogP4.28
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol (CID 71204280) is 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol is CNC(CO)(CO)CCc1ccc(Sc2ccc(-c3ccc(C)o3)cc2)cc1.
What is the InChIKey of 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol?
The InChIKey is YACOLYWENMTROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-17-3-12-22(27-17)19-6-10-21(11-7-19)28-20-8-4-18(5-9-20)13-14-23(15-25,16-26)24-2/h3-12,24-26H,13-16H2,1-2H3.
What are the key properties of 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol?
2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol has a molecular weight of 397.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-[2-[4-[4-(5-methylfuran-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 71204280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).