methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate

C16H14O3S — CID 135038410

IUPACmethyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C)cc1)C(=O)c1ccsc1
InChIInChI=1S/C16H14O3S/c1-11-3-5-12(6-4-11)9-14(16(18)19-2)15(17)13-7-8-20-10-13/h3-10H,1-2H3/b14-9-
InChIKeyLCKJNMCCEVTBCD-ZROIWOOFSA-N
MW286.35 g/mol
LogP3.50
Rot. Bonds4

About methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate

methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate (PubChem CID 135038410) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate
PubChem CID135038410
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Namemethyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C)cc1)C(=O)c1ccsc1
InChIInChI=1S/C16H14O3S/c1-11-3-5-12(6-4-11)9-14(16(18)19-2)15(17)13-7-8-20-10-13/h3-10H,1-2H3/b14-9-
InChIKeyLCKJNMCCEVTBCD-ZROIWOOFSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate (CID 135038410) is methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate is COC(=O)/C(=C\c1ccc(C)cc1)C(=O)c1ccsc1.
What is the InChIKey of methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate?
The InChIKey is LCKJNMCCEVTBCD-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H14O3S/c1-11-3-5-12(6-4-11)9-14(16(18)19-2)15(17)13-7-8-20-10-13/h3-10H,1-2H3/b14-9-.
What are the key properties of methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate?
methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate has a molecular weight of 286.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate is sourced from PubChem (CID 135038410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).