[(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

C19H23N5O3S — CID 155505953

IUPAC[(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
SMILESCN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cnc(Nc4ccccc4)nc3)C[C@@H]12
InChIInChI=1S/C19H23N5O3S/c1-23(2)16-12-28(26,27)17-11-24(10-15(16)17)18(25)13-8-20-19(21-9-13)22-14-6-4-3-5-7-14/h3-9,15-17H,10-12H2,1-2H3,(H,20,21,22)/t15-,16-,17-/m0/s1
InChIKeyZDXHRETVBSWNIK-ULQDDVLXSA-N
MW401.49 g/mol
LogP1.02
Rot. Bonds4

About [(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

[(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 (PubChem CID 155505953) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155505953
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name[(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
SMILESCN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cnc(Nc4ccccc4)nc3)C[C@@H]12
InChIInChI=1S/C19H23N5O3S/c1-23(2)16-12-28(26,27)17-11-24(10-15(16)17)18(25)13-8-20-19(21-9-13)22-14-6-4-3-5-7-14/h3-9,15-17H,10-12H2,1-2H3,(H,20,21,22)/t15-,16-,17-/m0/s1
InChIKeyZDXHRETVBSWNIK-ULQDDVLXSA-N
XLogP1.02
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 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]-quinolin-2-ylmethanone
CID 154819992
[(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
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone
CID 155510012
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
(2-anilinopyrimidin-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 74240836
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
(2-anilinopyrimidin-5-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 97156878
(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 155505971
(2-anilinopyrimidin-5-yl)-(2-ethylpiperidin-1-yl)methanone
CID 109264131
(9aR)-2-(2-anilinopyrimidine-5-carbonyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95132496
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74233329
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid
CID 163333823

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cnc(Nc4ccccc4)nc3)C[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is ZDXHRETVBSWNIK-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-23(2)16-12-28(26,27)17-11-24(10-15(16)17)18(25)13-8-20-19(21-9-13)22-14-6-4-3-5-7-14/h3-9,15-17H,10-12H2,1-2H3,(H,20,21,22)/t15-,16-,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 401.49 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155505953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).