5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid

C20H24N2O3S — CID 169139909

IUPAC5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C20H24N2O3S/c1-2-15-11-16-18(26-15)5-10-25-20(16)6-8-22(9-7-20)13-14-3-4-17(19(23)24)21-12-14/h3-4,11-12H,2,5-10,13H2,1H3,(H,23,24)
InChIKeySYUZRTAVDCDCPX-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.47
Rot. Bonds4

About 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid

5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 169139909) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
PubChem CID169139909
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C20H24N2O3S/c1-2-15-11-16-18(26-15)5-10-25-20(16)6-8-22(9-7-20)13-14-3-4-17(19(23)24)21-12-14/h3-4,11-12H,2,5-10,13H2,1H3,(H,23,24)
InChIKeySYUZRTAVDCDCPX-UHFFFAOYSA-N
XLogP3.47
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid (CID 169139909) is 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid is CCc1cc2c(s1)CCOC21CCN(Cc2ccc(C(=O)O)nc2)CC1.
What is the InChIKey of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is SYUZRTAVDCDCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-15-11-16-18(26-15)5-10-25-20(16)6-8-22(9-7-20)13-14-3-4-17(19(23)24)21-12-14/h3-4,11-12H,2,5-10,13H2,1H3,(H,23,24).
What are the key properties of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid?
5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 169139909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).