(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C15H20N2O3S — CID 125205857

IUPAC(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOCCN1CC[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C1=O
InChIInChI=1S/C15H20N2O3S/c1-20-6-5-16-4-2-11-8-17(9-13(11)15(16)19)14(18)12-3-7-21-10-12/h3,7,10-11,13H,2,4-6,8-9H2,1H3/t11-,13+/m0/s1
InChIKeySCIRZBHONNAESF-WCQYABFASA-N
MW308.40 g/mol
LogP1.32
Rot. Bonds4

About (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 125205857) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID125205857
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOCCN1CC[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C1=O
InChIInChI=1S/C15H20N2O3S/c1-20-6-5-16-4-2-11-8-17(9-13(11)15(16)19)14(18)12-3-7-21-10-12/h3,7,10-11,13H,2,4-6,8-9H2,1H3/t11-,13+/m0/s1
InChIKeySCIRZBHONNAESF-WCQYABFASA-N
XLogP1.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401738
(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131696574
(3aS,6aS)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124807733
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377635
(3aR,7aR)-2-(furan-3-ylmethyl)-5-(2-methoxyethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377626
N-[(3R,4S)-3-ethyl-1-(thiophene-3-carbonyl)piperidin-4-yl]-3-methoxypropanamide
CID 165422274
(3aS,8aS)-2-(2-methoxyethyl)-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124790409
(3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691317
(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone
CID 110196117
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713
[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone
CID 124794311
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 72902697

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 125205857) is (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is COCCN1CC[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is SCIRZBHONNAESF-WCQYABFASA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-6-5-16-4-2-11-8-17(9-13(11)15(16)19)14(18)12-3-7-21-10-12/h3,7,10-11,13H,2,4-6,8-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 308.40 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 125205857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).