1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C17H19N3O3S — CID 164692421

IUPAC1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCc1nccc(N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)n1
InChIInChI=1S/C17H19N3O3S/c1-11-18-6-2-14(19-11)20-7-4-17(5-8-20)15-12(3-9-23-17)10-13(24-15)16(21)22/h2,6,10H,3-5,7-9H2,1H3,(H,21,22)
InChIKeyBYGRHABVDJXTAX-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.61
Rot. Bonds2

About 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164692421) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164692421
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCc1nccc(N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)n1
InChIInChI=1S/C17H19N3O3S/c1-11-18-6-2-14(19-11)20-7-4-17(5-8-20)15-12(3-9-23-17)10-13(24-15)16(21)22/h2,6,10H,3-5,7-9H2,1H3,(H,21,22)
InChIKeyBYGRHABVDJXTAX-UHFFFAOYSA-N
XLogP2.61
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164692421) is 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is Cc1nccc(N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)n1.
What is the InChIKey of 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is BYGRHABVDJXTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-18-6-2-14(19-11)20-7-4-17(5-8-20)15-12(3-9-23-17)10-13(24-15)16(21)22/h2,6,10H,3-5,7-9H2,1H3,(H,21,22).
What are the key properties of 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164692421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).