3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine

C41H55BrN4O9S2 — CID 158939365

IUPAC3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine
SMILESC1CCNCC1.CCOC(=O)C1CCCCC1=O.O=c1cc(N2CCOCC2)oc2c(Br)csc12.O=c1cc(N2CCOCC2)oc2c(N3CCCCC3)csc12
InChIInChI=1S/C16H20N2O3S.C11H10BrNO3S.C9H14O3.C5H11N/c19-13-10-14(18-6-8-20-9-7-18)21-15-12(11-22-16(13)15)17-4-2-1-3-5-17;12-7-6-17-11-8(14)5-9(16-10(7)11)13-1-3-15-4-2-13;1-2-12-9(11)7-5-3-4-6-8(7)10;1-2-4-6-5-3-1/h10-11H,1-9H2;5-6H,1-4H2;7H,2-6H2,1H3;6H,1-5H2
InChIKeyJKAZHZVSMVXEPZ-UHFFFAOYSA-N
MW891.95 g/mol
LogP7.20
Rot. Bonds5

About 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine

3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine (PubChem CID 158939365) has the molecular formula C41H55BrN4O9S2 and a molecular weight of 891.95 g/mol. Its IUPAC name is 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine.

Molecular Properties

Compound Name3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine
PubChem CID158939365
Molecular FormulaC41H55BrN4O9S2
Molecular Weight891.95 g/mol
Exact Mass890.26
IUPAC Name3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine
SMILESC1CCNCC1.CCOC(=O)C1CCCCC1=O.O=c1cc(N2CCOCC2)oc2c(Br)csc12.O=c1cc(N2CCOCC2)oc2c(N3CCCCC3)csc12
InChIInChI=1S/C16H20N2O3S.C11H10BrNO3S.C9H14O3.C5H11N/c19-13-10-14(18-6-8-20-9-7-18)21-15-12(11-22-16(13)15)17-4-2-1-3-5-17;12-7-6-17-11-8(14)5-9(16-10(7)11)13-1-3-15-4-2-13;1-2-12-9(11)7-5-3-4-6-8(7)10;1-2-4-6-5-3-1/h10-11H,1-9H2;5-6H,1-4H2;7H,2-6H2,1H3;6H,1-5H2
InChIKeyJKAZHZVSMVXEPZ-UHFFFAOYSA-N
XLogP7.20
TPSA144.00 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.95
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine?
The IUPAC name of 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine (CID 158939365) is 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine.
What is the SMILES notation for 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine?
The canonical SMILES for 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine is C1CCNCC1.CCOC(=O)C1CCCCC1=O.O=c1cc(N2CCOCC2)oc2c(Br)csc12.O=c1cc(N2CCOCC2)oc2c(N3CCCCC3)csc12.
What is the InChIKey of 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine?
The InChIKey is JKAZHZVSMVXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S.C11H10BrNO3S.C9H14O3.C5H11N/c19-13-10-14(18-6-8-20-9-7-18)21-15-12(11-22-16(13)15)17-4-2-1-3-5-17;12-7-6-17-11-8(14)5-9(16-10(7)11)13-1-3-15-4-2-13;1-2-12-9(11)7-5-3-4-6-8(7)10;1-2-4-6-5-3-1/h10-11H,1-9H2;5-6H,1-4H2;7H,2-6H2,1H3;6H,1-5H2.
What are the key properties of 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine?
3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine has a molecular weight of 891.95 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;ethyl 2-oxocyclohexane-1-carboxylate;5-morpholin-4-yl-3-piperidin-1-ylthieno[3,2-b]pyran-7-one;piperidine is sourced from PubChem (CID 158939365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).