methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate

C18H20ClN3O5S — CID 24566418

IUPACmethyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C18H20ClN3O5S/c1-22(9-15(23)20-12-6-7-28-17(12)18(25)27-3)10-16(24)21-13-8-11(19)4-5-14(13)26-2/h4-8H,9-10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyAOLRHACFCXFPHT-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.71
Rot. Bonds8

About methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 24566418) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
PubChem CID24566418
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Namemethyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C18H20ClN3O5S/c1-22(9-15(23)20-12-6-7-28-17(12)18(25)27-3)10-16(24)21-13-8-11(19)4-5-14(13)26-2/h4-8H,9-10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyAOLRHACFCXFPHT-UHFFFAOYSA-N
XLogP2.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

2-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9222334
methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 46808882
2-[2-aminoethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 62686650
2-[(2-amino-2-methylpropyl)-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 120847420
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4967870
N-(5-chloro-2-methoxyphenyl)-2-[[2-(2,6-diethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9222409
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-ethoxyphenyl)acetamide
CID 9222402
2-[[2-[bis[(2S)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8794021
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27245883
N-(5-chloro-2-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]acetamide
CID 31779237
N-(5-chloro-2-methoxyphenyl)-2-[[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 9222315
methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 38344560

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate (CID 24566418) is methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is AOLRHACFCXFPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-22(9-15(23)20-12-6-7-28-17(12)18(25)27-3)10-16(24)21-13-8-11(19)4-5-14(13)26-2/h4-8H,9-10H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 425.89 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24566418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).