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

C22H18ClN3O5S — CID 4624743

IUPAC[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H18ClN3O5S/c1-13(25-26-21(28)20(27)24-16-8-6-15(23)7-9-16)14-5-10-17(18(12-14)30-2)31-22(29)19-4-3-11-32-19/h3-12H,1-2H3,(H,24,27)(H,26,28)
InChIKeyKZJONOGEJTYZMO-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.11
Rot. Bonds6

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

[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 4624743) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID4624743
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H18ClN3O5S/c1-13(25-26-21(28)20(27)24-16-8-6-15(23)7-9-16)14-5-10-17(18(12-14)30-2)31-22(29)19-4-3-11-32-19/h3-12H,1-2H3,(H,24,27)(H,26,28)
InChIKeyKZJONOGEJTYZMO-UHFFFAOYSA-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-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660593
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
CID 19658750
[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 19660760
[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5060456
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402037
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741
[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 4624743) is [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is KZJONOGEJTYZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c1-13(25-26-21(28)20(27)24-16-8-6-15(23)7-9-16)14-5-10-17(18(12-14)30-2)31-22(29)19-4-3-11-32-19/h3-12H,1-2H3,(H,24,27)(H,26,28).
What are the key properties of [4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[N-[[2-(4-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-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4624743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).