ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C23H22ClNO5S — CID 23995390

IUPACethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NCc1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C23H22ClNO5S/c1-4-29-23(27)21-19(15-5-8-18(28-3)9-6-15)13-31-22(21)25-12-16-11-17(24)7-10-20(16)30-14(2)26/h5-11,13,25H,4,12H2,1-3H3
InChIKeyAIVPCZBPVAQCNU-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.79
Rot. Bonds8

About ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 23995390) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID23995390
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Nameethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NCc1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C23H22ClNO5S/c1-4-29-23(27)21-19(15-5-8-18(28-3)9-6-15)13-31-22(21)25-12-16-11-17(24)7-10-20(16)30-14(2)26/h5-11,13,25H,4,12H2,1-3H3
InChIKeyAIVPCZBPVAQCNU-UHFFFAOYSA-N
XLogP5.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19241025
ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19187588
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 84563496
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 84563502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 23995390) is ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NCc1cc(Cl)ccc1OC(C)=O.
What is the InChIKey of ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is AIVPCZBPVAQCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-4-29-23(27)21-19(15-5-8-18(28-3)9-6-15)13-31-22(21)25-12-16-11-17(24)7-10-20(16)30-14(2)26/h5-11,13,25H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 459.95 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23995390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).