ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate

C18H16ClNO3S — CID 24612628

IUPACethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)/C=C/c2ccc(Cl)s2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-2-23-18(22)12-5-13-3-6-14(7-4-13)20-17(21)11-9-15-8-10-16(19)24-15/h3-12H,2H2,1H3,(H,20,21)/b11-9+,12-5+
InChIKeyHNJMIMMPQGTIGK-ZTSXSXEASA-N
MW361.85 g/mol
LogP4.63
Rot. Bonds6

About ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate (PubChem CID 24612628) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
PubChem CID24612628
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Nameethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)/C=C/c2ccc(Cl)s2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-2-23-18(22)12-5-13-3-6-14(7-4-13)20-17(21)11-9-15-8-10-16(19)24-15/h3-12H,2H2,1H3,(H,20,21)/b11-9+,12-5+
InChIKeyHNJMIMMPQGTIGK-ZTSXSXEASA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.63
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

ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
ethyl (E)-3-[4-[(2,4-dichlorobenzoyl)amino]phenyl]prop-2-enoate
CID 27054357
ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
CID 170795521
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate (CID 24612628) is ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)/C=C/c2ccc(Cl)s2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
The InChIKey is HNJMIMMPQGTIGK-ZTSXSXEASA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-2-23-18(22)12-5-13-3-6-14(7-4-13)20-17(21)11-9-15-8-10-16(19)24-15/h3-12H,2H2,1H3,(H,20,21)/b11-9+,12-5+.
What are the key properties of ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate has a molecular weight of 361.85 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 24612628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).