2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide

C22H28N3O2S+ — CID 9002585

IUPAC2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CNC(=O)C[NH+]2CCc3sccc3[C@H]2C2CC2)c1C
InChIInChI=1S/C22H27N3O2S/c1-14-4-3-5-18(15(14)2)24-20(26)12-23-21(27)13-25-10-8-19-17(9-11-28-19)22(25)16-6-7-16/h3-5,9,11,16,22H,6-8,10,12-13H2,1-2H3,(H,23,27)(H,24,26)/p+1/t22-/m1/s1
InChIKeyDSFVILNNPCYBKB-JOCHJYFZSA-O
MW398.55 g/mol
LogP2.01
Rot. Bonds6

About 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide

2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 9002585) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
PubChem CID9002585
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CNC(=O)C[NH+]2CCc3sccc3[C@H]2C2CC2)c1C
InChIInChI=1S/C22H27N3O2S/c1-14-4-3-5-18(15(14)2)24-20(26)12-23-21(27)13-25-10-8-19-17(9-11-28-19)22(25)16-6-7-16/h3-5,9,11,16,22H,6-8,10,12-13H2,1-2H3,(H,23,27)(H,24,26)/p+1/t22-/m1/s1
InChIKeyDSFVILNNPCYBKB-JOCHJYFZSA-O
XLogP2.01
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[[2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9002933
N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide
CID 9000716
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-methylphenyl)acetamide
CID 9001997
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9001884
N-(4-acetamidophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002242
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 9002026
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9002279
N-[(2-chlorophenyl)methyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002031
N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002033
N-(3-cyanophenyl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002056
1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530704
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide (CID 9002585) is 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CNC(=O)C[NH+]2CCc3sccc3[C@H]2C2CC2)c1C.
What is the InChIKey of 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is DSFVILNNPCYBKB-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H27N3O2S/c1-14-4-3-5-18(15(14)2)24-20(26)12-23-21(27)13-25-10-8-19-17(9-11-28-19)22(25)16-6-7-16/h3-5,9,11,16,22H,6-8,10,12-13H2,1-2H3,(H,23,27)(H,24,26)/p+1/t22-/m1/s1.
What are the key properties of 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 398.55 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 9002585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).