[(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

C17H19NO2S — CID 97369382

IUPAC[(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
SMILESC[C@H]1C[C@H]2CN(C(=O)c3cc4ccccc4s3)CC[C@@H]2O1
InChIInChI=1S/C17H19NO2S/c1-11-8-13-10-18(7-6-14(13)20-11)17(19)16-9-12-4-2-3-5-15(12)21-16/h2-5,9,11,13-14H,6-8,10H2,1H3/t11-,13-,14-/m0/s1
InChIKeyNLGYLWXWSBMUOG-UBHSHLNASA-N
MW301.41 g/mol
LogP3.54
Rot. Bonds1

About [(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

[(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 (PubChem CID 97369382) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97369382
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name[(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
SMILESC[C@H]1C[C@H]2CN(C(=O)c3cc4ccccc4s3)CC[C@@H]2O1
InChIInChI=1S/C17H19NO2S/c1-11-8-13-10-18(7-6-14(13)20-11)17(19)16-9-12-4-2-3-5-15(12)21-16/h2-5,9,11,13-14H,6-8,10H2,1H3/t11-,13-,14-/m0/s1
InChIKeyNLGYLWXWSBMUOG-UBHSHLNASA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

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1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
1-benzothiophen-2-yl-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
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CID 114677503
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone
CID 97367272
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
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(5-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
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[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-methylindol-5-yl)methanone
CID 131690274
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(3-methoxyphenyl)methanone
CID 133137687
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1C[C@H]2CN(C(=O)c3cc4ccccc4s3)CC[C@@H]2O1.
What is the InChIKey of [(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?
The InChIKey is NLGYLWXWSBMUOG-UBHSHLNASA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-8-13-10-18(7-6-14(13)20-11)17(19)16-9-12-4-2-3-5-15(12)21-16/h2-5,9,11,13-14H,6-8,10H2,1H3/t11-,13-,14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 301.41 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97369382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).