methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

C15H13NO4S — CID 43408056

IUPACmethyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C15H13NO4S/c1-20-15(19)14-12(8-9-21-14)16-13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17H,1H3,(H,16,18)/b7-4+
InChIKeyFJJMITYECHHIND-QPJJXVBHSA-N
MW303.34 g/mol
LogP2.89
Rot. Bonds4

About methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 43408056) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID43408056
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C15H13NO4S/c1-20-15(19)14-12(8-9-21-14)16-13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17H,1H3,(H,16,18)/b7-4+
InChIKeyFJJMITYECHHIND-QPJJXVBHSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 36670448
methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 70427218
methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
CID 75866495
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 27805275
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 31511788
methyl 5-bromo-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19168701
(E)-N-(2-ethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 43408056) is methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is FJJMITYECHHIND-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-15(19)14-12(8-9-21-14)16-13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17H,1H3,(H,16,18)/b7-4+.
What are the key properties of methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 43408056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).