methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate

C19H26N2O4S — CID 170511171

IUPACmethyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate
SMILESC=CCCN1CCC2(CC1)OCCc1sc(C(=O)NCC(=O)OC)cc12
InChIInChI=1S/C19H26N2O4S/c1-3-4-8-21-9-6-19(7-10-21)14-12-16(26-15(14)5-11-25-19)18(23)20-13-17(22)24-2/h3,12H,1,4-11,13H2,2H3,(H,20,23)
InChIKeyILOHUZKXAUQUND-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.09
Rot. Bonds6

About methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate

methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate (PubChem CID 170511171) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate
PubChem CID170511171
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Namemethyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate
SMILESC=CCCN1CCC2(CC1)OCCc1sc(C(=O)NCC(=O)OC)cc12
InChIInChI=1S/C19H26N2O4S/c1-3-4-8-21-9-6-19(7-10-21)14-12-16(26-15(14)5-11-25-19)18(23)20-13-17(22)24-2/h3,12H,1,4-11,13H2,2H3,(H,20,23)
InChIKeyILOHUZKXAUQUND-UHFFFAOYSA-N
XLogP2.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1'-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170503696
N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170505442
1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170506452
formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate
CID 171712703
1'-ethyl-N-[2-(oxan-3-yl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170508642
N-[(1S,3R)-3-hydroxycyclohexyl]-1'-(2-hydroxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170512571
1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154921167
1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691967
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162637870
2-(2-chlorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethanol;ethane
CID 169140229
methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate
CID 163319050
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 163314995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate (CID 170511171) is methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate is C=CCCN1CCC2(CC1)OCCc1sc(C(=O)NCC(=O)OC)cc12.
What is the InChIKey of methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate?
The InChIKey is ILOHUZKXAUQUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-3-4-8-21-9-6-19(7-10-21)14-12-16(26-15(14)5-11-25-19)18(23)20-13-17(22)24-2/h3,12H,1,4-11,13H2,2H3,(H,20,23).
What are the key properties of methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate?
methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate has a molecular weight of 378.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate is sourced from PubChem (CID 170511171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).