[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate

C22H18ClN3O5S — CID 19660593

IUPAC[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H18ClN3O5S/c1-13(25-26-21(28)20(27)24-16-7-4-3-6-15(16)23)14-9-10-17(18(12-14)30-2)31-22(29)19-8-5-11-32-19/h3-12H,1-2H3,(H,24,27)(H,26,28)/b25-13+
InChIKeyLRLUEWSLKXQFMY-DHRITJCHSA-N
MW471.92 g/mol
LogP4.11
Rot. Bonds6

About [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 19660593) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID19660593
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H18ClN3O5S/c1-13(25-26-21(28)20(27)24-16-7-4-3-6-15(16)23)14-9-10-17(18(12-14)30-2)31-22(29)19-8-5-11-32-19/h3-12H,1-2H3,(H,24,27)(H,26,28)/b25-13+
InChIKeyLRLUEWSLKXQFMY-DHRITJCHSA-N
XLogP4.11
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660207
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
N-(2-chlorophenyl)-N'-[(E)-1-thiophen-2-ylethylideneamino]oxamide
CID 19660564
[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661579
[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19659454
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402037
[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5060456
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4245077

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 19660593) is [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is LRLUEWSLKXQFMY-DHRITJCHSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c1-13(25-26-21(28)20(27)24-16-7-4-3-6-15(16)23)14-9-10-17(18(12-14)30-2)31-22(29)19-8-5-11-32-19/h3-12H,1-2H3,(H,24,27)(H,26,28)/b25-13+.
What are the key properties of [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 471.92 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 19660593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).