methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C21H28N2O4S — CID 124735189

IUPACmethyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H28N2O4S/c1-27-21(26)17-12-14-4-2-3-5-16(14)23(17)20(25)7-6-19(24)22-10-8-18-15(13-22)9-11-28-18/h9,11,14,16-17H,2-8,10,12-13H2,1H3/t14-,16+,17-/m0/s1
InChIKeyNEGAHVMDWFAKBK-UAGQMJEPSA-N
MW404.53 g/mol
LogP2.75
Rot. Bonds4

About methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124735189) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124735189
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Namemethyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H28N2O4S/c1-27-21(26)17-12-14-4-2-3-5-16(14)23(17)20(25)7-6-19(24)22-10-8-18-15(13-22)9-11-28-18/h9,11,14,16-17H,2-8,10,12-13H2,1H3/t14-,16+,17-/m0/s1
InChIKeyNEGAHVMDWFAKBK-UAGQMJEPSA-N
XLogP2.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 119468271
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 119436383
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 146084705
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119397234
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione;hydrochloride
CID 119623873
2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
CID 102636643
methyl 2-[1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidin-2-yl]acetate
CID 78903676
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methoxyethoxyamino)ethanone
CID 82722147
(2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910319
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-hydroxypiperidin-1-yl)propan-1-one
CID 47314056
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124735189) is methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCC(=O)N1CCc2sccc2C1.
What is the InChIKey of methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is NEGAHVMDWFAKBK-UAGQMJEPSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-27-21(26)17-12-14-4-2-3-5-16(14)23(17)20(25)7-6-19(24)22-10-8-18-15(13-22)9-11-28-18/h9,11,14,16-17H,2-8,10,12-13H2,1H3/t14-,16+,17-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124735189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).