ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate

C18H16N2O4S3 — CID 2411949

IUPACethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C18H16N2O4S3/c1-3-23-17(22)14-11(12-7-6-10(2)24-12)9-27-16(14)20-18(25)19-15(21)13-5-4-8-26-13/h4-9H,3H2,1-2H3,(H2,19,20,21,25)
InChIKeyLCLLCQGOJPFKEK-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.68
Rot. Bonds5

About ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 2411949) has the molecular formula C18H16N2O4S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID2411949
Molecular FormulaC18H16N2O4S3
Molecular Weight420.54 g/mol
Exact Mass420.03
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C18H16N2O4S3/c1-3-23-17(22)14-11(12-7-6-10(2)24-12)9-27-16(14)20-18(25)19-15(21)13-5-4-8-26-13/h4-9H,3H2,1-2H3,(H2,19,20,21,25)
InChIKeyLCLLCQGOJPFKEK-UHFFFAOYSA-N
XLogP4.68
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate (CID 2411949) is ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1cccs1.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is LCLLCQGOJPFKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S3/c1-3-23-17(22)14-11(12-7-6-10(2)24-12)9-27-16(14)20-18(25)19-15(21)13-5-4-8-26-13/h4-9H,3H2,1-2H3,(H2,19,20,21,25).
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2411949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).