(3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione

C13H17N3O3S — CID 138740058

IUPAC(3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
SMILESNCc1scc2c1CN([C@H]1CCCC(=O)NC1=O)C2O
InChIInChI=1S/C13H17N3O3S/c14-4-10-7-5-16(13(19)8(7)6-20-10)9-2-1-3-11(17)15-12(9)18/h6,9,13,19H,1-5,14H2,(H,15,17,18)/t9-,13?/m0/s1
InChIKeyAMAMFWWVIYQPAI-LLTODGECSA-N
MW295.36 g/mol
LogP0.21
Rot. Bonds2

About (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione

(3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione (PubChem CID 138740058) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione.

Molecular Properties

Compound Name(3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
PubChem CID138740058
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
SMILESNCc1scc2c1CN([C@H]1CCCC(=O)NC1=O)C2O
InChIInChI=1S/C13H17N3O3S/c14-4-10-7-5-16(13(19)8(7)6-20-10)9-2-1-3-11(17)15-12(9)18/h6,9,13,19H,1-5,14H2,(H,15,17,18)/t9-,13?/m0/s1
InChIKeyAMAMFWWVIYQPAI-LLTODGECSA-N
XLogP0.21
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[1-hydroxy-4-(2-hydroxyethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170143097
3-[4-[(4-chlorophenyl)methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 163697364
3-(5-bromo-1-hydroxy-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 152965133
(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608405
4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde
CID 166681484
[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl carbamate
CID 134608341
3-[1-hydroxy-5-(4-oxopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170564498
3-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608334
3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 176674099
methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate
CID 167470994
2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 140733089
3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674024

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The IUPAC name of (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione (CID 138740058) is (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione.
What is the SMILES notation for (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The canonical SMILES for (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione is NCc1scc2c1CN([C@H]1CCCC(=O)NC1=O)C2O.
What is the InChIKey of (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The InChIKey is AMAMFWWVIYQPAI-LLTODGECSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-4-10-7-5-16(13(19)8(7)6-20-10)9-2-1-3-11(17)15-12(9)18/h6,9,13,19H,1-5,14H2,(H,15,17,18)/t9-,13?/m0/s1.
What are the key properties of (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
(3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione has a molecular weight of 295.36 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione is sourced from PubChem (CID 138740058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).