1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone

C19H23N3O3S — CID 166615796

IUPAC1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@H]3CN(C(=O)c4ccc[nH]4)C[C@@]3(CO)C2)cs1
InChIInChI=1S/C19H23N3O3S/c1-13(24)17-5-14(9-26-17)6-21-7-15-8-22(11-19(15,10-21)12-23)18(25)16-3-2-4-20-16/h2-5,9,15,20,23H,6-8,10-12H2,1H3/t15-,19+/m0/s1
InChIKeyAQMYFGQBDQSJIT-HNAYVOBHSA-N
MW373.48 g/mol
LogP1.85
Rot. Bonds5

About 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 166615796) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone
PubChem CID166615796
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@H]3CN(C(=O)c4ccc[nH]4)C[C@@]3(CO)C2)cs1
InChIInChI=1S/C19H23N3O3S/c1-13(24)17-5-14(9-26-17)6-21-7-15-8-22(11-19(15,10-21)12-23)18(25)16-3-2-4-20-16/h2-5,9,15,20,23H,6-8,10-12H2,1H3/t15-,19+/m0/s1
InChIKeyAQMYFGQBDQSJIT-HNAYVOBHSA-N
XLogP1.85
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42147098
1-[4-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 26319393
4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 77082456
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45232287
1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
CID 96580216
[(3aS,6aS)-3a-(hydroxymethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 166616327
1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 28822554
1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 97128212
1-[4-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 25454897
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 124570113
1-[4-[[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 72868869
[(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone
CID 169416211

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone (CID 166615796) is 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2C[C@H]3CN(C(=O)c4ccc[nH]4)C[C@@]3(CO)C2)cs1.
What is the InChIKey of 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is AQMYFGQBDQSJIT-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-13(24)17-5-14(9-26-17)6-21-7-15-8-22(11-19(15,10-21)12-23)18(25)16-3-2-4-20-16/h2-5,9,15,20,23H,6-8,10-12H2,1H3/t15-,19+/m0/s1.
What are the key properties of 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 373.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 166615796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).