[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone

C15H21N3O3S — CID 154819375

IUPAC[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C15H21N3O3S/c1-10-5-4-6-16-14(10)15(19)18-7-11-12(17(2)3)9-22(20,21)13(11)8-18/h4-6,11-13H,7-9H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyKLEODMQPAPAMRK-XQQFMLRXSA-N
MW323.42 g/mol
LogP0.19
Rot. Bonds2

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

[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 154819375) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID154819375
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C15H21N3O3S/c1-10-5-4-6-16-14(10)15(19)18-7-11-12(17(2)3)9-22(20,21)13(11)8-18/h4-6,11-13H,7-9H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyKLEODMQPAPAMRK-XQQFMLRXSA-N
XLogP0.19
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone (CID 154819375) is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone is Cc1cccnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1.
What is the InChIKey of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is KLEODMQPAPAMRK-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10-5-4-6-16-14(10)15(19)18-7-11-12(17(2)3)9-22(20,21)13(11)8-18/h4-6,11-13H,7-9H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone?
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 323.42 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 154819375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).