N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide

C13H16N2OS — CID 899066

IUPACN-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCCC(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2
InChIInChI=1S/C13H16N2OS/c1-3-12(16)15-13-10(7-14)9-6-8(2)4-5-11(9)17-13/h8H,3-6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeySKQMUIAQSNHKAE-QMMMGPOBSA-N
MW248.35 g/mol
LogP3.09
Rot. Bonds2

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

N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide (PubChem CID 899066) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.

Molecular Properties

Compound NameN-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
PubChem CID899066
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCCC(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2
InChIInChI=1S/C13H16N2OS/c1-3-12(16)15-13-10(7-14)9-6-8(2)4-5-11(9)17-13/h8H,3-6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeySKQMUIAQSNHKAE-QMMMGPOBSA-N
XLogP3.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 7091987
N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
CID 3417750
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 6991880
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide
CID 62835747
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 51389710
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The IUPAC name of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide (CID 899066) is N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.
What is the SMILES notation for N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The canonical SMILES for N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is CCC(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2.
What is the InChIKey of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The InChIKey is SKQMUIAQSNHKAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-12(16)15-13-10(7-14)9-6-8(2)4-5-11(9)17-13/h8H,3-6H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide has a molecular weight of 248.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is sourced from PubChem (CID 899066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).