[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

C21H26N3OS+ — CID 9028873

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C21H25N3OS/c1-14(2)16-9-7-15(8-10-16)12-24(3)13-20(25)23-21-18(11-22)17-5-4-6-19(17)26-21/h7-10,14H,4-6,12-13H2,1-3H3,(H,23,25)/p+1
InChIKeyORGQRLAMFDLZKN-UHFFFAOYSA-O
MW368.53 g/mol
LogP2.89
Rot. Bonds6

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9028873) has the molecular formula C21H26N3OS+ and a molecular weight of 368.53 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9028873
Molecular FormulaC21H26N3OS+
Molecular Weight368.53 g/mol
Exact Mass368.18
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C21H25N3OS/c1-14(2)16-9-7-15(8-10-16)12-24(3)13-20(25)23-21-18(11-22)17-5-4-6-19(17)26-21/h7-10,14H,4-6,12-13H2,1-3H3,(H,23,25)/p+1
InChIKeyORGQRLAMFDLZKN-UHFFFAOYSA-O
XLogP2.89
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698257
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798780
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023775
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288142
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 16598707
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598060
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethylsulfanylphenyl)acetamide
CID 41126618
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 2500380
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide
CID 9044148
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377097

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 9028873) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is ORGQRLAMFDLZKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS/c1-14(2)16-9-7-15(8-10-16)12-24(3)13-20(25)23-21-18(11-22)17-5-4-6-19(17)26-21/h7-10,14H,4-6,12-13H2,1-3H3,(H,23,25)/p+1.
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 368.53 g/mol, XLogP of 2.89, 6 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]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9028873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).