methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate

C15H15NO4S — CID 45108656

IUPACmethyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C(=O)/C=C/N(C)C)o1
InChIInChI=1S/C15H15NO4S/c1-16(2)8-6-11(17)13-5-4-12(20-13)10-7-9-21-14(10)15(18)19-3/h4-9H,1-3H3/b8-6+
InChIKeyCFXCBMHOONEBQP-SOFGYWHQSA-N
MW305.36 g/mol
LogP3.05
Rot. Bonds5

About methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate (PubChem CID 45108656) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate
PubChem CID45108656
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namemethyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C(=O)/C=C/N(C)C)o1
InChIInChI=1S/C15H15NO4S/c1-16(2)8-6-11(17)13-5-4-12(20-13)10-7-9-21-14(10)15(18)19-3/h4-9H,1-3H3/b8-6+
InChIKeyCFXCBMHOONEBQP-SOFGYWHQSA-N
XLogP3.05
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate (CID 45108656) is methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(C(=O)/C=C/N(C)C)o1.
What is the InChIKey of methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate?
The InChIKey is CFXCBMHOONEBQP-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-16(2)8-6-11(17)13-5-4-12(20-13)10-7-9-21-14(10)15(18)19-3/h4-9H,1-3H3/b8-6+.
What are the key properties of methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-3-(dimethylamino)prop-2-enoyl]furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 45108656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).