methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate

C23H20N2O4S — CID 55750390

IUPACmethyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)C=Cc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C23H20N2O4S/c1-29-22(27)15-24-23(28)17-8-5-9-18(14-17)25-21(26)13-11-19-10-12-20(30-19)16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,24,28)(H,25,26)
InChIKeySJMJUWQAOZDGPC-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.97
Rot. Bonds7

About methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate

methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate (PubChem CID 55750390) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate
PubChem CID55750390
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namemethyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)C=Cc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C23H20N2O4S/c1-29-22(27)15-24-23(28)17-8-5-9-18(14-17)25-21(26)13-11-19-10-12-20(30-19)16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,24,28)(H,25,26)
InChIKeySJMJUWQAOZDGPC-UHFFFAOYSA-N
XLogP3.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.97
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

(E)-N-(3-acetylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668831
(E)-N-(3,5-dimethoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668716
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
(E)-N-(4-acetamidophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667582
methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55962769
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 33310642
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
(E)-N-[(3-acetamidophenyl)methyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 39573477
(E)-N-(3-nitrophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 129245213
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877
(E)-N-(2,4-dimethylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667814
methyl 2-[[4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 51213111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate (CID 55750390) is methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)C=Cc2ccc(-c3ccccc3)s2)c1.
What is the InChIKey of methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate?
The InChIKey is SJMJUWQAOZDGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-29-22(27)15-24-23(28)17-8-5-9-18(14-17)25-21(26)13-11-19-10-12-20(30-19)16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,24,28)(H,25,26).
What are the key properties of methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate?
methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate has a molecular weight of 420.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 55750390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).