1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone

C18H21N3O2S — CID 97369768

IUPAC1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone
SMILESCc1nccc([C@@H]2C[C@@H]3CCN(C(=O)Cc4ccsc4)C[C@H]3O2)n1
InChIInChI=1S/C18H21N3O2S/c1-12-19-5-2-15(20-12)16-9-14-3-6-21(10-17(14)23-16)18(22)8-13-4-7-24-11-13/h2,4-5,7,11,14,16-17H,3,6,8-10H2,1H3/t14-,16-,17+/m0/s1
InChIKeyBWWQKPDOPCJUIM-BHYGNILZSA-N
MW343.45 g/mol
LogP2.77
Rot. Bonds3

About 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone

1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone (PubChem CID 97369768) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone
PubChem CID97369768
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone
SMILESCc1nccc([C@@H]2C[C@@H]3CCN(C(=O)Cc4ccsc4)C[C@H]3O2)n1
InChIInChI=1S/C18H21N3O2S/c1-12-19-5-2-15(20-12)16-9-14-3-6-21(10-17(14)23-16)18(22)8-13-4-7-24-11-13/h2,4-5,7,11,14,16-17H,3,6,8-10H2,1H3/t14-,16-,17+/m0/s1
InChIKeyBWWQKPDOPCJUIM-BHYGNILZSA-N
XLogP2.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

1-[(2S,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-2-ylethanone
CID 124801970
1-[(2S,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 124811056
1-[(2R,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 133142454
1-[(2R,3aS,7aR)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone
CID 97367354
[(2R,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369574
(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369771
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]ethanone
CID 124941213
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97369733
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]ethanone
CID 124941214

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone (CID 97369768) is 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone is Cc1nccc([C@@H]2C[C@@H]3CCN(C(=O)Cc4ccsc4)C[C@H]3O2)n1.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The InChIKey is BWWQKPDOPCJUIM-BHYGNILZSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-19-5-2-15(20-12)16-9-14-3-6-21(10-17(14)23-16)18(22)8-13-4-7-24-11-13/h2,4-5,7,11,14,16-17H,3,6,8-10H2,1H3/t14-,16-,17+/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone has a molecular weight of 343.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97369768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).