(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H20N4OS — CID 95129993

IUPAC(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(C(=O)NCCNc3cnccn3)csc2C1
InChIInChI=1S/C16H20N4OS/c1-11-2-3-12-13(10-22-14(12)8-11)16(21)20-7-6-19-15-9-17-4-5-18-15/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyQWLLFWYWWVMVDE-LLVKDONJSA-N
MW316.43 g/mol
LogP2.50
Rot. Bonds5

About (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 95129993) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID95129993
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(C(=O)NCCNc3cnccn3)csc2C1
InChIInChI=1S/C16H20N4OS/c1-11-2-3-12-13(10-22-14(12)8-11)16(21)20-7-6-19-15-9-17-4-5-18-15/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyQWLLFWYWWVMVDE-LLVKDONJSA-N
XLogP2.50
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 95129993) is (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2c(C(=O)NCCNc3cnccn3)csc2C1.
What is the InChIKey of (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QWLLFWYWWVMVDE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-2-3-12-13(10-22-14(12)8-11)16(21)20-7-6-19-15-9-17-4-5-18-15/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 95129993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).