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

C18H21N3O3S — CID 154819992

IUPAC[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-quinolin-2-ylmethanone
SMILESCN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc4ccccc4n3)C[C@@H]12
InChIInChI=1S/C18H21N3O3S/c1-20(2)16-11-25(23,24)17-10-21(9-13(16)17)18(22)15-8-7-12-5-3-4-6-14(12)19-15/h3-8,13,16-17H,9-11H2,1-2H3/t13-,16+,17-/m0/s1
InChIKeyALDLUSMSVTXETH-XKQJLSEDSA-N
MW359.45 g/mol
LogP1.03
Rot. Bonds2

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

[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-quinolin-2-ylmethanone (PubChem CID 154819992) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 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]-quinolin-2-ylmethanone.

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]-quinolin-2-ylmethanone
PubChem CID154819992
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-quinolin-2-ylmethanone
SMILESCN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc4ccccc4n3)C[C@@H]12
InChIInChI=1S/C18H21N3O3S/c1-20(2)16-11-25(23,24)17-10-21(9-13(16)17)18(22)15-8-7-12-5-3-4-6-14(12)19-15/h3-8,13,16-17H,9-11H2,1-2H3/t13-,16+,17-/m0/s1
InChIKeyALDLUSMSVTXETH-XKQJLSEDSA-N
XLogP1.03
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.03
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]-quinolin-2-ylmethanone with MolForge

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Related Compounds

[(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
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893
[(3R,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 155505953
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid
CID 155939930
N-methyl-N-[1-(quinoline-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 48734257
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
[3-(pyrimidin-2-ylamino)azetidin-1-yl]-quinolin-2-ylmethanone
CID 121187471
2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 159576553
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(3-methoxyphenyl)ethanone
CID 155503193
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 72864038
(4-amino-3-methylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 79868417

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]-quinolin-2-ylmethanone?
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]-quinolin-2-ylmethanone (CID 154819992) is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-quinolin-2-ylmethanone.
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]-quinolin-2-ylmethanone?
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]-quinolin-2-ylmethanone is CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc4ccccc4n3)C[C@@H]12.
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]-quinolin-2-ylmethanone?
The InChIKey is ALDLUSMSVTXETH-XKQJLSEDSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-20(2)16-11-25(23,24)17-10-21(9-13(16)17)18(22)15-8-7-12-5-3-4-6-14(12)19-15/h3-8,13,16-17H,9-11H2,1-2H3/t13-,16+,17-/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]-quinolin-2-ylmethanone?
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-quinolin-2-ylmethanone has a molecular weight of 359.45 g/mol, XLogP of 1.03, 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]-quinolin-2-ylmethanone is sourced from PubChem (CID 154819992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).