N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C22H26N3O3S+ — CID 8832778

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIInChI=1S/C22H25N3O3S/c1-27-14-8-9-19(28-2)16(11-14)18-6-4-10-25(18)13-21(26)24-22-17(12-23)15-5-3-7-20(15)29-22/h8-9,11,18H,3-7,10,13H2,1-2H3,(H,24,26)/p+1/t18-/m0/s1
InChIKeyUKWZMXFXOAMVDP-SFHVURJKSA-O
MW412.54 g/mol
LogP2.48
Rot. Bonds6

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8832778) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8832778
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIInChI=1S/C22H25N3O3S/c1-27-14-8-9-19(28-2)16(11-14)18-6-4-10-25(18)13-21(26)24-22-17(12-23)15-5-3-7-20(15)29-22/h8-9,11,18H,3-7,10,13H2,1-2H3,(H,24,26)/p+1/t18-/m0/s1
InChIKeyUKWZMXFXOAMVDP-SFHVURJKSA-O
XLogP2.48
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854145
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 8833227
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002304
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8832856
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832033
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833785

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8832778) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2sc3c(c2C#N)CCC3)c1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is UKWZMXFXOAMVDP-SFHVURJKSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-27-14-8-9-19(28-2)16(11-14)18-6-4-10-25(18)13-21(26)24-22-17(12-23)15-5-3-7-20(15)29-22/h8-9,11,18H,3-7,10,13H2,1-2H3,(H,24,26)/p+1/t18-/m0/s1.
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 412.54 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8832778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).