methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C22H19ClN2O5S — CID 1130924

IUPACmethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C22H19ClN2O5S/c1-12-17(22(28)30-3)21(25-19(26)13-7-9-14(23)10-8-13)31-18(12)20(27)24-15-5-4-6-16(11-15)29-2/h4-11H,1-3H3,(H,24,27)(H,25,26)
InChIKeySDYPLPDMFAFZEU-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.01
Rot. Bonds6

About methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 1130924) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID1130924
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Namemethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C22H19ClN2O5S/c1-12-17(22(28)30-3)21(25-19(26)13-7-9-14(23)10-8-13)31-18(12)20(27)24-15-5-4-6-16(11-15)29-2/h4-11H,1-3H3,(H,24,27)(H,25,26)
InChIKeySDYPLPDMFAFZEU-UHFFFAOYSA-N
XLogP5.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(3-methoxyphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1130945
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131174
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 3135261
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129124
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1071103
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129160
methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130983
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064008
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 1130924) is methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C.
What is the InChIKey of methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is SDYPLPDMFAFZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-12-17(22(28)30-3)21(25-19(26)13-7-9-14(23)10-8-13)31-18(12)20(27)24-15-5-4-6-16(11-15)29-2/h4-11H,1-3H3,(H,24,27)(H,25,26).
What are the key properties of methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1130924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).