methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate

C18H12N2O4S2 — CID 2739721

IUPACmethyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(-c2ccn(C(=O)c3cccs3)n2)o1
InChIInChI=1S/C18H12N2O4S2/c1-23-18(22)16-11(7-10-26-16)13-4-5-14(24-13)12-6-8-20(19-12)17(21)15-3-2-9-25-15/h2-10H,1H3
InChIKeyTXFMKUTXVSJMIE-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.41
Rot. Bonds4

About methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate (PubChem CID 2739721) has the molecular formula C18H12N2O4S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate
PubChem CID2739721
Molecular FormulaC18H12N2O4S2
Molecular Weight384.44 g/mol
Exact Mass384.02
IUPAC Namemethyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(-c2ccn(C(=O)c3cccs3)n2)o1
InChIInChI=1S/C18H12N2O4S2/c1-23-18(22)16-11(7-10-26-16)13-4-5-14(24-13)12-6-8-20(19-12)17(21)15-3-2-9-25-15/h2-10H,1H3
InChIKeyTXFMKUTXVSJMIE-UHFFFAOYSA-N
XLogP4.41
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate (CID 2739721) is methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(-c2ccn(C(=O)c3cccs3)n2)o1.
What is the InChIKey of methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
The InChIKey is TXFMKUTXVSJMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S2/c1-23-18(22)16-11(7-10-26-16)13-4-5-14(24-13)12-6-8-20(19-12)17(21)15-3-2-9-25-15/h2-10H,1H3.
What are the key properties of methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-(thiophene-2-carbonyl)pyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2739721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).