methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate

C16H12N2O4S — CID 2766439

IUPACmethyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1
InChIInChI=1S/C16H12N2O4S/c1-21-16(20)14-11(6-8-23-14)12-4-5-13(22-12)15(19)18-10-3-2-7-17-9-10/h2-9H,1H3,(H,18,19)
InChIKeyLDIUORFGWOBQBG-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.44
Rot. Bonds4

About methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate (PubChem CID 2766439) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate
PubChem CID2766439
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Namemethyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1
InChIInChI=1S/C16H12N2O4S/c1-21-16(20)14-11(6-8-23-14)12-4-5-13(22-12)15(19)18-10-3-2-7-17-9-10/h2-9H,1H3,(H,18,19)
InChIKeyLDIUORFGWOBQBG-UHFFFAOYSA-N
XLogP3.44
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate (CID 2766439) is methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1.
What is the InChIKey of methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate?
The InChIKey is LDIUORFGWOBQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-21-16(20)14-11(6-8-23-14)12-4-5-13(22-12)15(19)18-10-3-2-7-17-9-10/h2-9H,1H3,(H,18,19).
What are the key properties of methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(pyridin-3-ylcarbamoyl)furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2766439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).