ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C16H17Cl2N3O4S — CID 78869946

IUPACethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)c(Cl)n2C)sc(C(=O)NC)c1C
InChIInChI=1S/C16H17Cl2N3O4S/c1-5-25-16(24)10-7(2)11(14(23)19-3)26-15(10)20-13(22)9-6-8(17)12(18)21(9)4/h6H,5H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyPQPXBIOMURDDDW-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 78869946) has the molecular formula C16H17Cl2N3O4S and a molecular weight of 418.30 g/mol. Its IUPAC name is ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID78869946
Molecular FormulaC16H17Cl2N3O4S
Molecular Weight418.30 g/mol
Exact Mass417.03
IUPAC Nameethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)c(Cl)n2C)sc(C(=O)NC)c1C
InChIInChI=1S/C16H17Cl2N3O4S/c1-5-25-16(24)10-7(2)11(14(23)19-3)26-15(10)20-13(22)9-6-8(17)12(18)21(9)4/h6H,5H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyPQPXBIOMURDDDW-UHFFFAOYSA-N
XLogP3.49
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 55600880
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 34170537
ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46647839
ethyl 2-[(3-fluoro-4-methylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102583
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55896865
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 38935798
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 78869946) is ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(Cl)c(Cl)n2C)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is PQPXBIOMURDDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O4S/c1-5-25-16(24)10-7(2)11(14(23)19-3)26-15(10)20-13(22)9-6-8(17)12(18)21(9)4/h6H,5H2,1-4H3,(H,19,23)(H,20,22).
What are the key properties of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 418.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 78869946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).