methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate

C9H5BrO4S — CID 139550435

IUPACmethyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(Br)cc2oc1=O
InChIInChI=1S/C9H5BrO4S/c1-13-8(11)4-2-6-5(14-9(4)12)3-7(10)15-6/h2-3H,1H3
InChIKeyOFEYLAKCUYFQGA-UHFFFAOYSA-N
MW289.11 g/mol
LogP2.40
Rot. Bonds1

About methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate

methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate (PubChem CID 139550435) has the molecular formula C9H5BrO4S and a molecular weight of 289.11 g/mol. Its IUPAC name is methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
PubChem CID139550435
Molecular FormulaC9H5BrO4S
Molecular Weight289.11 g/mol
Exact Mass287.91
IUPAC Namemethyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(Br)cc2oc1=O
InChIInChI=1S/C9H5BrO4S/c1-13-8(11)4-2-6-5(14-9(4)12)3-7(10)15-6/h2-3H,1H3
InChIKeyOFEYLAKCUYFQGA-UHFFFAOYSA-N
XLogP2.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550010
methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521210
methyl 2-[(3-methoxybenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139537345
methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521212
methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 160720781
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550013
methyl 2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate;2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158504765
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 162020961
methyl 5-fluoro-2-oxochromene-3-carboxylate
CID 166609254
methyl 8-methyl-2-oxothieno[2,3-h]chromene-3-carboxylate
CID 12641050
methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate
CID 132505557

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate?
The IUPAC name of methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate (CID 139550435) is methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate?
The canonical SMILES for methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate is COC(=O)c1cc2sc(Br)cc2oc1=O.
What is the InChIKey of methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate?
The InChIKey is OFEYLAKCUYFQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO4S/c1-13-8(11)4-2-6-5(14-9(4)12)3-7(10)15-6/h2-3H,1H3.
What are the key properties of methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate?
methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate has a molecular weight of 289.11 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate is sourced from PubChem (CID 139550435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).