methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate

C16H15NO3S — CID 4066470

IUPACmethyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C)s1)NC(=O)c1ccccc1
InChIInChI=1S/C16H15NO3S/c1-11-8-9-13(21-11)10-14(16(19)20-2)17-15(18)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,17,18)
InChIKeyBVLDIXLDBGNOMQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.00
Rot. Bonds4

About methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate

methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 4066470) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID4066470
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C)s1)NC(=O)c1ccccc1
InChIInChI=1S/C16H15NO3S/c1-11-8-9-13(21-11)10-14(16(19)20-2)17-15(18)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,17,18)
InChIKeyBVLDIXLDBGNOMQ-UHFFFAOYSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl (Z)-2-acetamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180766
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
methyl 2-benzamido-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2874468
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669
(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 6209940
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22301175
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 4066470) is methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate is COC(=O)C(=Cc1ccc(C)s1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is BVLDIXLDBGNOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-8-9-13(21-11)10-14(16(19)20-2)17-15(18)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,17,18).
What are the key properties of methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate?
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 4066470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).