methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

C17H16ClNO3S — CID 46538752

IUPACmethyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1Cl)c1cccs1
InChIInChI=1S/C17H16ClNO3S/c1-22-17(21)11-14(15-7-4-10-23-15)19-16(20)9-8-12-5-2-3-6-13(12)18/h2-10,14H,11H2,1H3,(H,19,20)/b9-8+
InChIKeyNVBAHOFDVHLLPC-CMDGGOBGSA-N
MW349.84 g/mol
LogP3.84
Rot. Bonds6

About methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 46538752) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID46538752
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namemethyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1Cl)c1cccs1
InChIInChI=1S/C17H16ClNO3S/c1-22-17(21)11-14(15-7-4-10-23-15)19-16(20)9-8-12-5-2-3-6-13(12)18/h2-10,14H,11H2,1H3,(H,19,20)/b9-8+
InChIKeyNVBAHOFDVHLLPC-CMDGGOBGSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.84
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 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033581
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033563
methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033604
methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534284
methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 55440570
methyl 3-[2-(2-chlorophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 134043484
methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033614
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (CID 46538752) is methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)/C=C/c1ccccc1Cl)c1cccs1.
What is the InChIKey of methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is NVBAHOFDVHLLPC-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-22-17(21)11-14(15-7-4-10-23-15)19-16(20)9-8-12-5-2-3-6-13(12)18/h2-10,14H,11H2,1H3,(H,19,20)/b9-8+.
What are the key properties of methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 349.84 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46538752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).