N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide

C16H19NO5S — CID 155530355

IUPACN-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO5S/c1-8-13(18)15(20)14(19)10(22-8)7-17-16(21)12-6-9-4-2-3-5-11(9)23-12/h2-6,8,10,13-15,18-20H,7H2,1H3,(H,17,21)/t8-,10+,13+,14+,15+/m0/s1
InChIKeyIPSOZVTWFFHVDS-QFJYNZAASA-N
MW337.40 g/mol
LogP0.50
Rot. Bonds3

About N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide

N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 155530355) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID155530355
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC NameN-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO5S/c1-8-13(18)15(20)14(19)10(22-8)7-17-16(21)12-6-9-4-2-3-5-11(9)23-12/h2-6,8,10,13-15,18-20H,7H2,1H3,(H,17,21)/t8-,10+,13+,14+,15+/m0/s1
InChIKeyIPSOZVTWFFHVDS-QFJYNZAASA-N
XLogP0.50
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 155530355) is N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide is C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3s2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IPSOZVTWFFHVDS-QFJYNZAASA-N. The full InChI is InChI=1S/C16H19NO5S/c1-8-13(18)15(20)14(19)10(22-8)7-17-16(21)12-6-9-4-2-3-5-11(9)23-12/h2-6,8,10,13-15,18-20H,7H2,1H3,(H,17,21)/t8-,10+,13+,14+,15+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 0.50, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 155530355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).