2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium

C16H26N4OS+2 — CID 2568077

IUPAC2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium
SMILESC[C@H]1CCc2c(sc(NC(=O)C[NH2+]CC[NH+](C)C)c2C#N)C1
InChIInChI=1S/C16H24N4OS/c1-11-4-5-12-13(9-17)16(22-14(12)8-11)19-15(21)10-18-6-7-20(2)3/h11,18H,4-8,10H2,1-3H3,(H,19,21)/p+2/t11-/m0/s1
InChIKeyRXBUCVNSYVNIQH-NSHDSACASA-P
MW322.48 g/mol
LogP-0.61
Rot. Bonds6

About 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium

2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium (PubChem CID 2568077) has the molecular formula C16H26N4OS+2 and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium
PubChem CID2568077
Molecular FormulaC16H26N4OS+2
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium
SMILESC[C@H]1CCc2c(sc(NC(=O)C[NH2+]CC[NH+](C)C)c2C#N)C1
InChIInChI=1S/C16H24N4OS/c1-11-4-5-12-13(9-17)16(22-14(12)8-11)19-15(21)10-18-6-7-20(2)3/h11,18H,4-8,10H2,1-3H3,(H,19,21)/p+2/t11-/m0/s1
InChIKeyRXBUCVNSYVNIQH-NSHDSACASA-P
XLogP-0.61
TPSA73.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium with MolForge

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Launch Full Analysis

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
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3448514
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-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919065
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium (CID 2568077) is 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium is C[C@H]1CCc2c(sc(NC(=O)C[NH2+]CC[NH+](C)C)c2C#N)C1.
What is the InChIKey of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium?
The InChIKey is RXBUCVNSYVNIQH-NSHDSACASA-P. The full InChI is InChI=1S/C16H24N4OS/c1-11-4-5-12-13(9-17)16(22-14(12)8-11)19-15(21)10-18-6-7-20(2)3/h11,18H,4-8,10H2,1-3H3,(H,19,21)/p+2/t11-/m0/s1.
What are the key properties of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium?
2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium has a molecular weight of 322.48 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]azaniumyl]ethyl-dimethylazanium is sourced from PubChem (CID 2568077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).