methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate

C16H12O4S3 — CID 167063537

IUPACmethyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1-c1ccc(-c2sccc2C(=O)OC)s1
InChIInChI=1S/C16H12O4S3/c1-19-15(17)9-5-7-21-13(9)11-3-4-12(23-11)14-10(6-8-22-14)16(18)20-2/h3-8H,1-2H3
InChIKeyLLRDUYBVIJZMOM-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.78
Rot. Bonds4

About methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate

methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate (PubChem CID 167063537) has the molecular formula C16H12O4S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate
PubChem CID167063537
Molecular FormulaC16H12O4S3
Molecular Weight364.47 g/mol
Exact Mass363.99
IUPAC Namemethyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1-c1ccc(-c2sccc2C(=O)OC)s1
InChIInChI=1S/C16H12O4S3/c1-19-15(17)9-5-7-21-13(9)11-3-4-12(23-11)14-10(6-8-22-14)16(18)20-2/h3-8H,1-2H3
InChIKeyLLRDUYBVIJZMOM-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate (CID 167063537) is methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1-c1ccc(-c2sccc2C(=O)OC)s1.
What is the InChIKey of methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate?
The InChIKey is LLRDUYBVIJZMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S3/c1-19-15(17)9-5-7-21-13(9)11-3-4-12(23-11)14-10(6-8-22-14)16(18)20-2/h3-8H,1-2H3.
What are the key properties of methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate?
methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 167063537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).