1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone

C18H21NO2S — CID 124830985

IUPAC1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
SMILESC[C@@H]1C[C@@H]2CN(C(=O)Cc3csc4ccccc34)CC[C@@H]2O1
InChIInChI=1S/C18H21NO2S/c1-12-8-13-10-19(7-6-16(13)21-12)18(20)9-14-11-22-17-5-3-2-4-15(14)17/h2-5,11-13,16H,6-10H2,1H3/t12-,13-,16+/m1/s1
InChIKeyKWIKUALLIFEMTE-IOASZLSFSA-N
MW315.44 g/mol
LogP3.47
Rot. Bonds2

About 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone

1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone (PubChem CID 124830985) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
PubChem CID124830985
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
SMILESC[C@@H]1C[C@@H]2CN(C(=O)Cc3csc4ccccc34)CC[C@@H]2O1
InChIInChI=1S/C18H21NO2S/c1-12-8-13-10-19(7-6-16(13)21-12)18(20)9-14-11-22-17-5-3-2-4-15(14)17/h2-5,11-13,16H,6-10H2,1H3/t12-,13-,16+/m1/s1
InChIKeyKWIKUALLIFEMTE-IOASZLSFSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone with MolForge

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Related Compounds

1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97388836
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
CID 124831498
1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 129347257
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 124831614
1-[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethanone
CID 133140414
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-benzothiophen-2-yl)methanone
CID 97369382
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 124831511
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 97367330
1-[2-(1-benzothiophen-3-yl)acetyl]piperidine-3-sulfonamide
CID 138995427
1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
CID 71927553
1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
CID 96513402
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131687702

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone (CID 124830985) is 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone is C[C@@H]1C[C@@H]2CN(C(=O)Cc3csc4ccccc34)CC[C@@H]2O1.
What is the InChIKey of 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone?
The InChIKey is KWIKUALLIFEMTE-IOASZLSFSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-12-8-13-10-19(7-6-16(13)21-12)18(20)9-14-11-22-17-5-3-2-4-15(14)17/h2-5,11-13,16H,6-10H2,1H3/t12-,13-,16+/m1/s1.
What are the key properties of 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone?
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone has a molecular weight of 315.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 124830985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).