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

C16H19NO4S — CID 136585973

IUPAC(1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol
SMILESO=S1(=O)C[C@H]2CN(C[C@@H](O)c3cc4ccccc4o3)C[C@H]2C1
InChIInChI=1S/C16H19NO4S/c18-14(16-5-11-3-1-2-4-15(11)21-16)8-17-6-12-9-22(19,20)10-13(12)7-17/h1-5,12-14,18H,6-10H2/t12-,13+,14-/m1/s1
InChIKeyHJRGHMQTCLFVKS-HZSPNIEDSA-N
MW321.40 g/mol
LogP1.44
Rot. Bonds3

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

(1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol (PubChem CID 136585973) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol
PubChem CID136585973
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol
SMILESO=S1(=O)C[C@H]2CN(C[C@@H](O)c3cc4ccccc4o3)C[C@H]2C1
InChIInChI=1S/C16H19NO4S/c18-14(16-5-11-3-1-2-4-15(11)21-16)8-17-6-12-9-22(19,20)10-13(12)7-17/h1-5,12-14,18H,6-10H2/t12-,13+,14-/m1/s1
InChIKeyHJRGHMQTCLFVKS-HZSPNIEDSA-N
XLogP1.44
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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(1R)-1-(1-benzofuran-2-yl)butane-1,4-diol
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CID 79468551
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CID 63024740
1-(1-benzofuran-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 66394022
1-(1-benzofuran-2-yl)-2-(2,3-dimethylpiperidin-1-yl)ethanol
CID 62123428
(1R)-2-(1-azaspiro[3.3]heptan-1-yl)-1-(1-benzofuran-2-yl)ethanol
CID 154795462
1-(1-benzofuran-2-yl)-4,4,4-trifluorobutan-1-ol
CID 64566757
1-[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-3-methylpyridin-2-one
CID 63172618
1-(1-benzofuran-2-yl)-2-(3,4,5-trimethylpiperazin-1-yl)ethanamine
CID 114537689

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol?
The IUPAC name of (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol (CID 136585973) is (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol.
What is the SMILES notation for (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol?
The canonical SMILES for (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol is O=S1(=O)C[C@H]2CN(C[C@@H](O)c3cc4ccccc4o3)C[C@H]2C1.
What is the InChIKey of (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol?
The InChIKey is HJRGHMQTCLFVKS-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-14(16-5-11-3-1-2-4-15(11)21-16)8-17-6-12-9-22(19,20)10-13(12)7-17/h1-5,12-14,18H,6-10H2/t12-,13+,14-/m1/s1.
What are the key properties of (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol?
(1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol has a molecular weight of 321.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-1-(1-benzofuran-2-yl)ethanol is sourced from PubChem (CID 136585973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).