N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C16H21N3O2S — CID 91776008

IUPACN-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCOCC(NC(=O)c1scc2c1CCCC2)c1ccnn1C
InChIInChI=1S/C16H21N3O2S/c1-19-14(7-8-17-19)13(9-21-2)18-16(20)15-12-6-4-3-5-11(12)10-22-15/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyCEPFLNOQOGYPJF-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.48
Rot. Bonds5

About N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 91776008) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID91776008
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCOCC(NC(=O)c1scc2c1CCCC2)c1ccnn1C
InChIInChI=1S/C16H21N3O2S/c1-19-14(7-8-17-19)13(9-21-2)18-16(20)15-12-6-4-3-5-11(12)10-22-15/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyCEPFLNOQOGYPJF-UHFFFAOYSA-N
XLogP2.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 91776008) is N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is COCC(NC(=O)c1scc2c1CCCC2)c1ccnn1C.
What is the InChIKey of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is CEPFLNOQOGYPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-19-14(7-8-17-19)13(9-21-2)18-16(20)15-12-6-4-3-5-11(12)10-22-15/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,20).
What are the key properties of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 91776008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).