methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate

C21H21ClN2O4S — CID 74063748

IUPACmethyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
SMILESC=C(CCl)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCC(=O)OC)s1
InChIInChI=1S/C21H21ClN2O4S/c1-14(13-22)18-9-8-16(29-18)12-17(21(27)23-11-10-19(25)28-2)24-20(26)15-6-4-3-5-7-15/h3-9,12H,1,10-11,13H2,2H3,(H,23,27)(H,24,26)
InChIKeyNSHKWIOAQRWFRD-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.45
Rot. Bonds9

About methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate

methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate (PubChem CID 74063748) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
PubChem CID74063748
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Namemethyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
SMILESC=C(CCl)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCC(=O)OC)s1
InChIInChI=1S/C21H21ClN2O4S/c1-14(13-22)18-9-8-16(29-18)12-17(21(27)23-11-10-19(25)28-2)24-20(26)15-6-4-3-5-7-15/h3-9,12H,1,10-11,13H2,2H3,(H,23,27)(H,24,26)
InChIKeyNSHKWIOAQRWFRD-UHFFFAOYSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 58586038
chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate
CID 163598468
methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 22148097
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060
methyl 3-[[(E)-2,3-diphenylprop-2-enoyl]amino]propanoate
CID 102534464
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873
N-[(Z)-1-(2-fluorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7033587
N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100732551
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate (CID 74063748) is methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate is C=C(CCl)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCC(=O)OC)s1.
What is the InChIKey of methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
The InChIKey is NSHKWIOAQRWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-14(13-22)18-9-8-16(29-18)12-17(21(27)23-11-10-19(25)28-2)24-20(26)15-6-4-3-5-7-15/h3-9,12H,1,10-11,13H2,2H3,(H,23,27)(H,24,26).
What are the key properties of methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate has a molecular weight of 432.93 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 74063748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).