N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide

C21H21NO3S — CID 129416993

IUPACN-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H21NO3S/c1-25-16-8-9-17-14(11-16)6-4-10-21(17,24)13-22-20(23)19-12-15-5-2-3-7-18(15)26-19/h2-3,5,7-9,11-12,24H,4,6,10,13H2,1H3,(H,22,23)/t21-/m1/s1
InChIKeyJZRLQKXGHQNMCN-OAQYLSRUSA-N
MW367.47 g/mol
LogP3.86
Rot. Bonds4

About N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide

N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 129416993) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID129416993
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC NameN-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H21NO3S/c1-25-16-8-9-17-14(11-16)6-4-10-21(17,24)13-22-20(23)19-12-15-5-2-3-7-18(15)26-19/h2-3,5,7-9,11-12,24H,4,6,10,13H2,1H3,(H,22,23)/t21-/m1/s1
InChIKeyJZRLQKXGHQNMCN-OAQYLSRUSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide (CID 129416993) is N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JZRLQKXGHQNMCN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-25-16-8-9-17-14(11-16)6-4-10-21(17,24)13-22-20(23)19-12-15-5-2-3-7-18(15)26-19/h2-3,5,7-9,11-12,24H,4,6,10,13H2,1H3,(H,22,23)/t21-/m1/s1.
What are the key properties of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide?
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 129416993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).