1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone

C18H21NO4S — CID 136587791

IUPAC1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3C[C@@H]4CCS(=O)(=O)[C@@H]4C3)c2cc1C
InChIInChI=1S/C18H21NO4S/c1-11-5-15-14(10-23-16(15)6-12(11)2)7-18(20)19-8-13-3-4-24(21,22)17(13)9-19/h5-6,10,13,17H,3-4,7-9H2,1-2H3/t13-,17+/m0/s1
InChIKeyMCHHTZAHYVSTGS-SUMWQHHRSA-N
MW347.44 g/mol
LogP2.24
Rot. Bonds2

About 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone

1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone (PubChem CID 136587791) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone
PubChem CID136587791
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3C[C@@H]4CCS(=O)(=O)[C@@H]4C3)c2cc1C
InChIInChI=1S/C18H21NO4S/c1-11-5-15-14(10-23-16(15)6-12(11)2)7-18(20)19-8-13-3-4-24(21,22)17(13)9-19/h5-6,10,13,17H,3-4,7-9H2,1-2H3/t13-,17+/m0/s1
InChIKeyMCHHTZAHYVSTGS-SUMWQHHRSA-N
XLogP2.24
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone with MolForge

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Related Compounds

2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119576743
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 51152741
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006633
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55339010
1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122114359
1-(1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl)ethanone
CID 126758745
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251941
N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119479666
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 119631320
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119470384
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386294
N-(4-aminocyclohexyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119474919

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone (CID 136587791) is 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone is Cc1cc2occ(CC(=O)N3C[C@@H]4CCS(=O)(=O)[C@@H]4C3)c2cc1C.
What is the InChIKey of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone?
The InChIKey is MCHHTZAHYVSTGS-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-5-15-14(10-23-16(15)6-12(11)2)7-18(20)19-8-13-3-4-24(21,22)17(13)9-19/h5-6,10,13,17H,3-4,7-9H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone?
1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone has a molecular weight of 347.44 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 136587791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).