methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate

C16H16BrNO3S — CID 7482646

IUPACmethyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2csc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C16H16BrNO3S/c1-21-16(20)10-4-6-18(7-5-10)13-9-22-14-3-2-11(17)8-12(14)15(13)19/h2-3,8-10H,4-7H2,1H3
InChIKeyMCAIOUBVWXLMSI-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.41
Rot. Bonds2

About methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate

methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate (PubChem CID 7482646) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate
PubChem CID7482646
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Namemethyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2csc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C16H16BrNO3S/c1-21-16(20)10-4-6-18(7-5-10)13-9-22-14-3-2-11(17)8-12(14)15(13)19/h2-3,8-10H,4-7H2,1H3
InChIKeyMCAIOUBVWXLMSI-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate (CID 7482646) is methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2csc3ccc(Br)cc3c2=O)CC1.
What is the InChIKey of methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate?
The InChIKey is MCAIOUBVWXLMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-21-16(20)10-4-6-18(7-5-10)13-9-22-14-3-2-11(17)8-12(14)15(13)19/h2-3,8-10H,4-7H2,1H3.
What are the key properties of methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate?
methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate has a molecular weight of 382.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 7482646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).