methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate

C17H16Cl2N2O4S — CID 17064254

IUPACmethyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCC(=O)Nc1sc(C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1C(=O)OC
InChIInChI=1S/C17H16Cl2N2O4S/c1-4-12(22)21-16-13(17(24)25-3)8(2)14(26-16)15(23)20-11-7-9(18)5-6-10(11)19/h5-7H,4H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyBIDUHALEHKYCOG-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.75
Rot. Bonds5

About methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate

methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate (PubChem CID 17064254) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
PubChem CID17064254
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Namemethyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCC(=O)Nc1sc(C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1C(=O)OC
InChIInChI=1S/C17H16Cl2N2O4S/c1-4-12(22)21-16-13(17(24)25-3)8(2)14(26-16)15(23)20-11-7-9(18)5-6-10(11)19/h5-7H,4H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyBIDUHALEHKYCOG-UHFFFAOYSA-N
XLogP4.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064937
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
methyl 2-[(4-chlorobenzoyl)amino]-5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methylthiophene-3-carboxylate
CID 3141635
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
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 2-(butanoylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063919
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071063
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131174

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate (CID 17064254) is methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate is CCC(=O)Nc1sc(C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The InChIKey is BIDUHALEHKYCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c1-4-12(22)21-16-13(17(24)25-3)8(2)14(26-16)15(23)20-11-7-9(18)5-6-10(11)19/h5-7H,4H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate has a molecular weight of 415.30 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 17064254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).