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

C18H25NO5S — CID 163311020

IUPAC1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(CCC3COCCO3)CC1)OCC2
InChIInChI=1S/C18H25NO5S/c20-17(21)15-11-13-2-8-24-18(16(13)25-15)3-6-19(7-4-18)5-1-14-12-22-9-10-23-14/h11,14H,1-10,12H2,(H,20,21)
InChIKeyYQOLAHFDGHZHMA-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.12
Rot. Bonds4

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

1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 163311020) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID163311020
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(CCC3COCCO3)CC1)OCC2
InChIInChI=1S/C18H25NO5S/c20-17(21)15-11-13-2-8-24-18(16(13)25-15)3-6-19(7-4-18)5-1-14-12-22-9-10-23-14/h11,14H,1-10,12H2,(H,20,21)
InChIKeyYQOLAHFDGHZHMA-UHFFFAOYSA-N
XLogP2.12
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 163311020) is 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(CCC3COCCO3)CC1)OCC2.
What is the InChIKey of 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is YQOLAHFDGHZHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c20-17(21)15-11-13-2-8-24-18(16(13)25-15)3-6-19(7-4-18)5-1-14-12-22-9-10-23-14/h11,14H,1-10,12H2,(H,20,21).
What are the key properties of 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 163311020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).