methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

C20H13NO5S — CID 5185049

IUPACmethyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O
InChIInChI=1S/C20H13NO5S/c1-25-20(24)18-16(12-7-3-5-9-15(12)27-18)21-19(23)13-10-26-14-8-4-2-6-11(14)17(13)22/h2-10H,1H3,(H,21,23)
InChIKeyBOQOXQXVYPIRPC-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.05
Rot. Bonds3

About methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 5185049) has the molecular formula C20H13NO5S and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID5185049
Molecular FormulaC20H13NO5S
Molecular Weight379.39 g/mol
Exact Mass379.05
IUPAC Namemethyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O
InChIInChI=1S/C20H13NO5S/c1-25-20(24)18-16(12-7-3-5-9-15(12)27-18)21-19(23)13-10-26-14-8-4-2-6-11(14)17(13)22/h2-10H,1H3,(H,21,23)
InChIKeyBOQOXQXVYPIRPC-UHFFFAOYSA-N
XLogP4.05
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 5185049) is methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O.
What is the InChIKey of methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is BOQOXQXVYPIRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5S/c1-25-20(24)18-16(12-7-3-5-9-15(12)27-18)21-19(23)13-10-26-14-8-4-2-6-11(14)17(13)22/h2-10H,1H3,(H,21,23).
What are the key properties of methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxochromene-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 5185049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).