diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate

C18H18O7S — CID 2764741

IUPACdiethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccsc2C(=O)OC)o1)C(=O)OCC
InChIInChI=1S/C18H18O7S/c1-4-23-16(19)13(17(20)24-5-2)10-11-6-7-14(25-11)12-8-9-26-15(12)18(21)22-3/h6-10H,4-5H2,1-3H3
InChIKeyNCSKTWLJWAQFHC-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.30
Rot. Bonds7

About diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate

diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate (PubChem CID 2764741) has the molecular formula C18H18O7S and a molecular weight of 378.40 g/mol. Its IUPAC name is diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate
PubChem CID2764741
Molecular FormulaC18H18O7S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Namediethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccsc2C(=O)OC)o1)C(=O)OCC
InChIInChI=1S/C18H18O7S/c1-4-23-16(19)13(17(20)24-5-2)10-11-6-7-14(25-11)12-8-9-26-15(12)18(21)22-3/h6-10H,4-5H2,1-3H3
InChIKeyNCSKTWLJWAQFHC-UHFFFAOYSA-N
XLogP3.30
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate (CID 2764741) is diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(-c2ccsc2C(=O)OC)o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate?
The InChIKey is NCSKTWLJWAQFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7S/c1-4-23-16(19)13(17(20)24-5-2)10-11-6-7-14(25-11)12-8-9-26-15(12)18(21)22-3/h6-10H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate?
diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate has a molecular weight of 378.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate is sourced from PubChem (CID 2764741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).