1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C17H26N4O3S — CID 154820103

IUPAC1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1)Cc1ccncc1
InChIInChI=1S/C17H26N4O3S/c1-19(2)15-12-25(23,24)16-10-21(9-14(15)16)17(22)11-20(3)8-13-4-6-18-7-5-13/h4-7,14-16H,8-12H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyVQAFAIFUOIDEFG-XHSDSOJGSA-N
MW366.49 g/mol
LogP-0.30
Rot. Bonds5

About 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 154820103) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
PubChem CID154820103
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1)Cc1ccncc1
InChIInChI=1S/C17H26N4O3S/c1-19(2)15-12-25(23,24)16-10-21(9-14(15)16)17(22)11-20(3)8-13-4-6-18-7-5-13/h4-7,14-16H,8-12H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyVQAFAIFUOIDEFG-XHSDSOJGSA-N
XLogP-0.30
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 154820103) is 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is CN(CC(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1)Cc1ccncc1.
What is the InChIKey of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The InChIKey is VQAFAIFUOIDEFG-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-19(2)15-12-25(23,24)16-10-21(9-14(15)16)17(22)11-20(3)8-13-4-6-18-7-5-13/h4-7,14-16H,8-12H2,1-3H3/t14-,15+,16-/m0/s1.
What are the key properties of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 366.49 g/mol, XLogP of -0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 154820103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).