2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

C17H26N2O3S — CID 97379905

IUPAC2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(Cc3ccsc3)C[C@@H]12
InChIInChI=1S/C17H26N2O3S/c1-21-4-3-18-17(20)6-14-10-22-11-15-8-19(9-16(14)15)7-13-2-5-23-12-13/h2,5,12,14-16H,3-4,6-11H2,1H3,(H,18,20)/t14-,15-,16+/m1/s1
InChIKeyCIARGCGYYQPDAN-OAGGEKHMSA-N
MW338.47 g/mol
LogP1.60
Rot. Bonds7

About 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 97379905) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
PubChem CID97379905
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(Cc3ccsc3)C[C@@H]12
InChIInChI=1S/C17H26N2O3S/c1-21-4-3-18-17(20)6-14-10-22-11-15-8-19(9-16(14)15)7-13-2-5-23-12-13/h2,5,12,14-16H,3-4,6-11H2,1H3,(H,18,20)/t14-,15-,16+/m1/s1
InChIKeyCIARGCGYYQPDAN-OAGGEKHMSA-N
XLogP1.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 171686109
2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379910
2-[(3aR,7S,7aS)-2-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379918
2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 125243166
2-[(3aS,7R,7aR)-2-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(furan-2-ylmethyl)acetamide
CID 134690538
2-[(3aR,7S,7aS)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 171672617
2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155848631
2-methoxy-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 62592940
N-(2-methoxyethyl)-3-(2-thiophen-3-ylethylamino)propanamide
CID 113409977
N-(2-methoxyethyl)-1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide
CID 131658412
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124788949
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide
CID 97379887

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (CID 97379905) is 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1COC[C@H]2CN(Cc3ccsc3)C[C@@H]12.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is CIARGCGYYQPDAN-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-21-4-3-18-17(20)6-14-10-22-11-15-8-19(9-16(14)15)7-13-2-5-23-12-13/h2,5,12,14-16H,3-4,6-11H2,1H3,(H,18,20)/t14-,15-,16+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 338.47 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 97379905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).