methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate

C20H20N2O4S2 — CID 8941601

IUPACmethyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)NCc2ccc(-c3csc(C)n3)s2)o1
InChIInChI=1S/C20H20N2O4S2/c1-13-22-17(12-27-13)18-8-7-16(28-18)11-21-19(23)9-5-14-3-4-15(26-14)6-10-20(24)25-2/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,21,23)/b9-5+
InChIKeyOTMNCOXBAGBLFO-WEVVVXLNSA-N
MW416.52 g/mol
LogP4.21
Rot. Bonds8

About methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate

methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate (PubChem CID 8941601) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate
PubChem CID8941601
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Namemethyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)NCc2ccc(-c3csc(C)n3)s2)o1
InChIInChI=1S/C20H20N2O4S2/c1-13-22-17(12-27-13)18-8-7-16(28-18)11-21-19(23)9-5-14-3-4-15(26-14)6-10-20(24)25-2/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,21,23)/b9-5+
InChIKeyOTMNCOXBAGBLFO-WEVVVXLNSA-N
XLogP4.21
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate (CID 8941601) is methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate is COC(=O)CCc1ccc(/C=C/C(=O)NCc2ccc(-c3csc(C)n3)s2)o1.
What is the InChIKey of methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The InChIKey is OTMNCOXBAGBLFO-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-13-22-17(12-27-13)18-8-7-16(28-18)11-21-19(23)9-5-14-3-4-15(26-14)6-10-20(24)25-2/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,21,23)/b9-5+.
What are the key properties of methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate has a molecular weight of 416.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate is sourced from PubChem (CID 8941601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).