ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate

C20H24N2O8S — CID 164668498

IUPACethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N[C@@H]2OC(CO)[C@@H](O)C(O)C2O)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C20H24N2O8S/c1-2-29-20(28)11-12(21)17(13(24)9-6-4-3-5-7-9)31-19(11)22-18-16(27)15(26)14(25)10(8-23)30-18/h3-7,10,14-16,18,22-23,25-27H,2,8,21H2,1H3/t10?,14-,15?,16?,18-/m1/s1
InChIKeyPKAUJRDPOGEWOK-QGUDYVSKSA-N
MW452.49 g/mol
LogP-0.05
Rot. Bonds7

About ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate

ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate (PubChem CID 164668498) has the molecular formula C20H24N2O8S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate
PubChem CID164668498
Molecular FormulaC20H24N2O8S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Nameethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N[C@@H]2OC(CO)[C@@H](O)C(O)C2O)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C20H24N2O8S/c1-2-29-20(28)11-12(21)17(13(24)9-6-4-3-5-7-9)31-19(11)22-18-16(27)15(26)14(25)10(8-23)30-18/h3-7,10,14-16,18,22-23,25-27H,2,8,21H2,1H3/t10?,14-,15?,16?,18-/m1/s1
InChIKeyPKAUJRDPOGEWOK-QGUDYVSKSA-N
XLogP-0.05
TPSA171.57 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.49
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate (CID 164668498) is ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(N[C@@H]2OC(CO)[C@@H](O)C(O)C2O)sc(C(=O)c2ccccc2)c1N.
What is the InChIKey of ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate?
The InChIKey is PKAUJRDPOGEWOK-QGUDYVSKSA-N. The full InChI is InChI=1S/C20H24N2O8S/c1-2-29-20(28)11-12(21)17(13(24)9-6-4-3-5-7-9)31-19(11)22-18-16(27)15(26)14(25)10(8-23)30-18/h3-7,10,14-16,18,22-23,25-27H,2,8,21H2,1H3/t10?,14-,15?,16?,18-/m1/s1.
What are the key properties of ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate?
ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate has a molecular weight of 452.49 g/mol, XLogP of -0.05, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 164668498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).