1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone

C15H22N2O2S — CID 97460278

IUPAC1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H22N2O2S/c1-16(2)13-10-17(12-6-3-7-19-15(12)13)14(18)9-11-5-4-8-20-11/h4-5,8,12-13,15H,3,6-7,9-10H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyJVFDTYLMZVMEIV-NFAWXSAZSA-N
MW294.42 g/mol
LogP1.61
Rot. Bonds3

About 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone

1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone (PubChem CID 97460278) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone
PubChem CID97460278
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H22N2O2S/c1-16(2)13-10-17(12-6-3-7-19-15(12)13)14(18)9-11-5-4-8-20-11/h4-5,8,12-13,15H,3,6-7,9-10H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyJVFDTYLMZVMEIV-NFAWXSAZSA-N
XLogP1.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97362678
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97459922
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97460279
N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
CID 97460409
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
CID 97508940
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone
CID 97508947
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97510585
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 127023866
1-[3-(4-Methylpiperazine-1-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-thiophen-2-ylethanone
CID 83283786
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127022746
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127024049

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone (CID 97460278) is 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone is CN(C)[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is JVFDTYLMZVMEIV-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-16(2)13-10-17(12-6-3-7-19-15(12)13)14(18)9-11-5-4-8-20-11/h4-5,8,12-13,15H,3,6-7,9-10H2,1-2H3/t12-,13-,15+/m1/s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone?
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 294.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97460278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).