propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C18H19Cl2NO3S — CID 4059324

IUPACpropan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2cc(Cl)ccc2Cl)c1C(=O)OC(C)C
InChIInChI=1S/C18H19Cl2NO3S/c1-5-12-10(4)25-17(15(12)18(23)24-9(2)3)21-16(22)13-8-11(19)6-7-14(13)20/h6-9H,5H2,1-4H3,(H,21,22)
InChIKeyFRDKXWSECCNVCS-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.74
Rot. Bonds5

About propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 4059324) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID4059324
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Namepropan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2cc(Cl)ccc2Cl)c1C(=O)OC(C)C
InChIInChI=1S/C18H19Cl2NO3S/c1-5-12-10(4)25-17(15(12)18(23)24-9(2)3)21-16(22)13-8-11(19)6-7-14(13)20/h6-9H,5H2,1-4H3,(H,21,22)
InChIKeyFRDKXWSECCNVCS-UHFFFAOYSA-N
XLogP5.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-ethyl-5-methyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 903536
propan-2-yl 2-[(2,4-dimethoxybenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1221114
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1222417
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5185070
propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
propan-2-yl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3418853
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4248539
ethyl 2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5158202
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408
propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1293111

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 4059324) is propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2cc(Cl)ccc2Cl)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is FRDKXWSECCNVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c1-5-12-10(4)25-17(15(12)18(23)24-9(2)3)21-16(22)13-8-11(19)6-7-14(13)20/h6-9H,5H2,1-4H3,(H,21,22).
What are the key properties of propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 400.33 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4059324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).