methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate

C16H14O4S — CID 67883668

IUPACmethyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccsc1C(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c1-19-10-13(16(18)20-2)12-8-9-21-15(12)14(17)11-6-4-3-5-7-11/h3-10H,1-2H3/b13-10-
InChIKeyJPOVRIWLXJOHHI-RAXLEYEMSA-N
MW302.35 g/mol
LogP3.14
Rot. Bonds5

About methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate

methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate (PubChem CID 67883668) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate
PubChem CID67883668
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namemethyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccsc1C(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c1-19-10-13(16(18)20-2)12-8-9-21-15(12)14(17)11-6-4-3-5-7-11/h3-10H,1-2H3/b13-10-
InChIKeyJPOVRIWLXJOHHI-RAXLEYEMSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid
CID 19785051
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
CID 73186808
methyl 2-(3-hydroxyphenyl)-3-methoxyprop-2-enoate
CID 54308032
methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 71472937
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
methyl 2-phenyl-3-thiophen-2-ylprop-2-enoate
CID 2764285
methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
CID 54436525
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
3-benzoylthiophene-2-carboxylate
CID 6995645
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate (CID 67883668) is methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccsc1C(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate?
The InChIKey is JPOVRIWLXJOHHI-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H14O4S/c1-19-10-13(16(18)20-2)12-8-9-21-15(12)14(17)11-6-4-3-5-7-11/h3-10H,1-2H3/b13-10-.
What are the key properties of methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate?
methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate has a molecular weight of 302.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 67883668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).