methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate

C20H18N2O4S2 — CID 75866495

IUPACmethyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C=Cc1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C20H18N2O4S2/c1-13-21-15(12-28-13)11-26-16-6-3-14(4-7-16)5-8-18(23)22-17-9-10-27-19(17)20(24)25-2/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyGXFYCQWMTXDRTM-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.53
Rot. Bonds7

About methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate

methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate (PubChem CID 75866495) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
PubChem CID75866495
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Namemethyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C=Cc1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C20H18N2O4S2/c1-13-21-15(12-28-13)11-26-16-6-3-14(4-7-16)5-8-18(23)22-17-9-10-27-19(17)20(24)25-2/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyGXFYCQWMTXDRTM-UHFFFAOYSA-N
XLogP4.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

(E)-N-(2-acetylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43038752
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16597699
methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 38238010
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18278222
methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43408056
N-(2-acetamido-5-chlorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 75941692
(E)-N-(2-methyl-5-methylsulfonylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41466557
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16599816
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55494367
5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide
CID 26074368

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate (CID 75866495) is methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C=Cc1ccc(OCc2csc(C)n2)cc1.
What is the InChIKey of methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate?
The InChIKey is GXFYCQWMTXDRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-13-21-15(12-28-13)11-26-16-6-3-14(4-7-16)5-8-18(23)22-17-9-10-27-19(17)20(24)25-2/h3-10,12H,11H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate?
methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 75866495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).