[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C19H20ClNO4S — CID 9010975

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCN(Cc1ccc(Cl)s1)C(=O)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C19H20ClNO4S/c1-3-21(12-16-9-10-17(20)26-16)18(22)13-25-19(23)11-6-14-4-7-15(24-2)8-5-14/h4-11H,3,12-13H2,1-2H3/b11-6+
InChIKeyPCNRGCAQCQAXGL-IZZDOVSWSA-N
MW393.89 g/mol
LogP4.02
Rot. Bonds8

About [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 9010975) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID9010975
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCN(Cc1ccc(Cl)s1)C(=O)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C19H20ClNO4S/c1-3-21(12-16-9-10-17(20)26-16)18(22)13-25-19(23)11-6-14-4-7-15(24-2)8-5-14/h4-11H,3,12-13H2,1-2H3/b11-6+
InChIKeyPCNRGCAQCQAXGL-IZZDOVSWSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018624
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9337841
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2,5-dimethoxybenzamide
CID 78788909
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201883
3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
CID 86862833
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methoxybutanamide
CID 62473043

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 9010975) is [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is PCNRGCAQCQAXGL-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-3-21(12-16-9-10-17(20)26-16)18(22)13-25-19(23)11-6-14-4-7-15(24-2)8-5-14/h4-11H,3,12-13H2,1-2H3/b11-6+.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 393.89 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9010975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).