[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium

C22H22N3OS+ — CID 9397833

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCC2)c1cccc2ccccc12
InChIInChI=1S/C22H21N3OS/c1-14(16-9-4-7-15-6-2-3-8-17(15)16)24-13-21(26)25-22-19(12-23)18-10-5-11-20(18)27-22/h2-4,6-9,14,24H,5,10-11,13H2,1H3,(H,25,26)/p+1/t14-/m0/s1
InChIKeyBGGOGMIISXPGIK-AWEZNQCLSA-O
MW376.51 g/mol
LogP3.52
Rot. Bonds5

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (PubChem CID 9397833) has the molecular formula C22H22N3OS+ and a molecular weight of 376.51 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
PubChem CID9397833
Molecular FormulaC22H22N3OS+
Molecular Weight376.51 g/mol
Exact Mass376.15
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCC2)c1cccc2ccccc12
InChIInChI=1S/C22H21N3OS/c1-14(16-9-4-7-15-6-2-3-8-17(15)16)24-13-21(26)25-22-19(12-23)18-10-5-11-20(18)27-22/h2-4,6-9,14,24H,5,10-11,13H2,1H3,(H,25,26)/p+1/t14-/m0/s1
InChIKeyBGGOGMIISXPGIK-AWEZNQCLSA-O
XLogP3.52
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium with MolForge

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Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377097
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393426
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133607
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[cyclopropyl-[1-(2-fluorophenyl)ethyl]amino]propanamide
CID 56525372
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
[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
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397352
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (CID 9397833) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCC2)c1cccc2ccccc12.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The InChIKey is BGGOGMIISXPGIK-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H21N3OS/c1-14(16-9-4-7-15-6-2-3-8-17(15)16)24-13-21(26)25-22-19(12-23)18-10-5-11-20(18)27-22/h2-4,6-9,14,24H,5,10-11,13H2,1H3,(H,25,26)/p+1/t14-/m0/s1.
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium has a molecular weight of 376.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is sourced from PubChem (CID 9397833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).