N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide

C16H16N4OS — CID 7027145

IUPACN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C#N)C1
InChIInChI=1S/C16H16N4OS/c1-2-10-3-4-11-12(8-17)16(22-14(11)7-10)20-15(21)13-9-18-5-6-19-13/h5-6,9-10H,2-4,7H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyQFSMZTFWDATMLH-JTQLQIEISA-N
MW312.40 g/mol
LogP3.18
Rot. Bonds3

About N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide

N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide (PubChem CID 7027145) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
PubChem CID7027145
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C#N)C1
InChIInChI=1S/C16H16N4OS/c1-2-10-3-4-11-12(8-17)16(22-14(11)7-10)20-15(21)13-9-18-5-6-19-13/h5-6,9-10H,2-4,7H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyQFSMZTFWDATMLH-JTQLQIEISA-N
XLogP3.18
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 40579606
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40584733
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
CID 3276760
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 7026922
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
trans-(1S,2S)-2-[[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1222680
4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide
CID 3624900
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide (CID 7027145) is N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide is CC[C@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
The InChIKey is QFSMZTFWDATMLH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-10-3-4-11-12(8-17)16(22-14(11)7-10)20-15(21)13-9-18-5-6-19-13/h5-6,9-10H,2-4,7H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 7027145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).