1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C18H24N2O4S — CID 164694944

IUPAC1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCN1CCC[C@H]1C(=O)N1CCC2(CC1)OCCc1sc(C(=O)O)cc12
InChIInChI=1S/C18H24N2O4S/c1-19-7-2-3-13(19)16(21)20-8-5-18(6-9-20)12-11-15(17(22)23)25-14(12)4-10-24-18/h11,13H,2-10H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyAMTRVDJFWRCJIT-ZDUSSCGKSA-N
MW364.47 g/mol
LogP1.93
Rot. Bonds2

About 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164694944) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164694944
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCN1CCC[C@H]1C(=O)N1CCC2(CC1)OCCc1sc(C(=O)O)cc12
InChIInChI=1S/C18H24N2O4S/c1-19-7-2-3-13(19)16(21)20-8-5-18(6-9-20)12-11-15(17(22)23)25-14(12)4-10-24-18/h11,13H,2-10H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyAMTRVDJFWRCJIT-ZDUSSCGKSA-N
XLogP1.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164694944) is 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is CN1CCC[C@H]1C(=O)N1CCC2(CC1)OCCc1sc(C(=O)O)cc12.
What is the InChIKey of 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is AMTRVDJFWRCJIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-19-7-2-3-13(19)16(21)20-8-5-18(6-9-20)12-11-15(17(22)23)25-14(12)4-10-24-18/h11,13H,2-10H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164694944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).