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

C15H21N3OS — CID 62835747

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide
SMILESCCNCCC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C15H21N3OS/c1-3-17-7-6-14(19)18-15-12(9-16)11-5-4-10(2)8-13(11)20-15/h10,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyWMBUZPAOUKWFSZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.68
Rot. Bonds5

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide (PubChem CID 62835747) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide
PubChem CID62835747
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide
SMILESCCNCCC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C15H21N3OS/c1-3-17-7-6-14(19)18-15-12(9-16)11-5-4-10(2)8-13(11)20-15/h10,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyWMBUZPAOUKWFSZ-UHFFFAOYSA-N
XLogP2.68
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7789028
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 7091987
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
CID 78830220
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide (CID 62835747) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide is CCNCCC(=O)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide?
The InChIKey is WMBUZPAOUKWFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-17-7-6-14(19)18-15-12(9-16)11-5-4-10(2)8-13(11)20-15/h10,17H,3-8H2,1-2H3,(H,18,19).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide has a molecular weight of 291.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide is sourced from PubChem (CID 62835747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).