3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

C21H20F3NO6S — CID 159170300

IUPAC3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESO=C1Cc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc2C(C(F)(F)F)=C1c1cccs1
InChIInChI=1S/C21H20F3NO6S/c22-21(23,24)16-11-4-3-10(25-17-19(29)18(28)13(8-26)31-20(17)30)6-9(11)7-12(27)15(16)14-2-1-5-32-14/h1-6,13,17-20,25-26,28-30H,7-8H2/t13?,17?,18-,19-,20-/m0/s1
InChIKeyKLPHHOIEGRRKMW-MXNTVXODSA-N
MW471.45 g/mol
LogP1.56
Rot. Bonds4

About 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (PubChem CID 159170300) has the molecular formula C21H20F3NO6S and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

Molecular Properties

Compound Name3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
PubChem CID159170300
Molecular FormulaC21H20F3NO6S
Molecular Weight471.45 g/mol
Exact Mass471.10
IUPAC Name3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESO=C1Cc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc2C(C(F)(F)F)=C1c1cccs1
InChIInChI=1S/C21H20F3NO6S/c22-21(23,24)16-11-4-3-10(25-17-19(29)18(28)13(8-26)31-20(17)30)6-9(11)7-12(27)15(16)14-2-1-5-32-14/h1-6,13,17-20,25-26,28-30H,7-8H2/t13?,17?,18-,19-,20-/m0/s1
InChIKeyKLPHHOIEGRRKMW-MXNTVXODSA-N
XLogP1.56
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The IUPAC name of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (CID 159170300) is 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.
What is the SMILES notation for 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The canonical SMILES for 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is O=C1Cc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc2C(C(F)(F)F)=C1c1cccs1.
What is the InChIKey of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The InChIKey is KLPHHOIEGRRKMW-MXNTVXODSA-N. The full InChI is InChI=1S/C21H20F3NO6S/c22-21(23,24)16-11-4-3-10(25-17-19(29)18(28)13(8-26)31-20(17)30)6-9(11)7-12(27)15(16)14-2-1-5-32-14/h1-6,13,17-20,25-26,28-30H,7-8H2/t13?,17?,18-,19-,20-/m0/s1.
What are the key properties of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one has a molecular weight of 471.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is sourced from PubChem (CID 159170300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).