methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate

C18H19ClN2O4S — CID 17061365

IUPACmethyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NC(C)C)c1C
InChIInChI=1S/C18H19ClN2O4S/c1-9(2)20-16(23)14-10(3)13(18(24)25-4)17(26-14)21-15(22)11-7-5-6-8-12(11)19/h5-9H,1-4H3,(H,20,23)(H,21,22)
InChIKeyJJFDNGSVAQPPOF-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.89
Rot. Bonds5

About methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate

methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17061365) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
PubChem CID17061365
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Namemethyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NC(C)C)c1C
InChIInChI=1S/C18H19ClN2O4S/c1-9(2)20-16(23)14-10(3)13(18(24)25-4)17(26-14)21-15(22)11-7-5-6-8-12(11)19/h5-9H,1-4H3,(H,20,23)(H,21,22)
InChIKeyJJFDNGSVAQPPOF-UHFFFAOYSA-N
XLogP3.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064008
methyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064913
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
methyl 2-[(2-methoxybenzoyl)amino]-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131134
methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061110
methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130815
methyl 2-acetamido-5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1129121
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17063846
methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3135343
2-[(2-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1366994
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate (CID 17061365) is methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NC(C)C)c1C.
What is the InChIKey of methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is JJFDNGSVAQPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-9(2)20-16(23)14-10(3)13(18(24)25-4)17(26-14)21-15(22)11-7-5-6-8-12(11)19/h5-9H,1-4H3,(H,20,23)(H,21,22).
What are the key properties of methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17061365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).