methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

C21H19NO3S2 — CID 134033604

IUPACmethyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)s1)c1cccs1
InChIInChI=1S/C21H19NO3S2/c1-25-21(24)14-17(19-8-5-13-26-19)22-20(23)12-10-16-9-11-18(27-16)15-6-3-2-4-7-15/h2-13,17H,14H2,1H3,(H,22,23)/b12-10+
InChIKeyGYQGKYDFRHQUPQ-ZRDIBKRKSA-N
MW397.52 g/mol
LogP4.91
Rot. Bonds7

About methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 134033604) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID134033604
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Namemethyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)s1)c1cccs1
InChIInChI=1S/C21H19NO3S2/c1-25-21(24)14-17(19-8-5-13-26-19)22-20(23)12-10-16-9-11-18(27-16)15-6-3-2-4-7-15/h2-13,17H,14H2,1H3,(H,22,23)/b12-10+
InChIKeyGYQGKYDFRHQUPQ-ZRDIBKRKSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46538752
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-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033614
methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534284
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (CID 134033604) is methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)s1)c1cccs1.
What is the InChIKey of methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is GYQGKYDFRHQUPQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-25-21(24)14-17(19-8-5-13-26-19)22-20(23)12-10-16-9-11-18(27-16)15-6-3-2-4-7-15/h2-13,17H,14H2,1H3,(H,22,23)/b12-10+.
What are the key properties of methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 397.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 134033604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).