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

C17H21N3OS — CID 97369750

IUPAC(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nccc([C@@H]2C[C@@H]3CCN(Cc4cccs4)C[C@H]3O2)n1
InChIInChI=1S/C17H21N3OS/c1-12-18-6-4-15(19-12)16-9-13-5-7-20(11-17(13)21-16)10-14-3-2-8-22-14/h2-4,6,8,13,16-17H,5,7,9-11H2,1H3/t13-,16-,17+/m0/s1
InChIKeyULHLFCFABBENJC-RRQGHBQHSA-N
MW315.44 g/mol
LogP3.20
Rot. Bonds3

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

(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 97369750) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID97369750
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nccc([C@@H]2C[C@@H]3CCN(Cc4cccs4)C[C@H]3O2)n1
InChIInChI=1S/C17H21N3OS/c1-12-18-6-4-15(19-12)16-9-13-5-7-20(11-17(13)21-16)10-14-3-2-8-22-14/h2-4,6,8,13,16-17H,5,7,9-11H2,1H3/t13-,16-,17+/m0/s1
InChIKeyULHLFCFABBENJC-RRQGHBQHSA-N
XLogP3.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 97369750) is (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1nccc([C@@H]2C[C@@H]3CCN(Cc4cccs4)C[C@H]3O2)n1.
What is the InChIKey of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is ULHLFCFABBENJC-RRQGHBQHSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-18-6-4-15(19-12)16-9-13-5-7-20(11-17(13)21-16)10-14-3-2-8-22-14/h2-4,6,8,13,16-17H,5,7,9-11H2,1H3/t13-,16-,17+/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 315.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 97369750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).