2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C17H23N3OS — CID 169140609

IUPAC2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cnc[nH]2)CC1
InChIInChI=1S/C17H23N3OS/c1-2-14-9-15-16(22-14)3-8-21-17(15)4-6-20(7-5-17)11-13-10-18-12-19-13/h9-10,12H,2-8,11H2,1H3,(H,18,19)
InChIKeySRFHUPMXZGILIN-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.10
Rot. Bonds3

About 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169140609) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169140609
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cnc[nH]2)CC1
InChIInChI=1S/C17H23N3OS/c1-2-14-9-15-16(22-14)3-8-21-17(15)4-6-20(7-5-17)11-13-10-18-12-19-13/h9-10,12H,2-8,11H2,1H3,(H,18,19)
InChIKeySRFHUPMXZGILIN-UHFFFAOYSA-N
XLogP3.10
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169140609) is 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(Cc2cnc[nH]2)CC1.
What is the InChIKey of 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is SRFHUPMXZGILIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-14-9-15-16(22-14)3-8-21-17(15)4-6-20(7-5-17)11-13-10-18-12-19-13/h9-10,12H,2-8,11H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 317.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-(1H-imidazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169140609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).