ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C17H17ClN2O5S — CID 4586247

IUPACethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc(C)c1CC
InChIInChI=1S/C17H17ClN2O5S/c1-4-11-9(3)26-16(14(11)17(22)25-5-2)19-15(21)12-8-10(18)6-7-13(12)20(23)24/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyDZZQPLRFSZGZQU-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.61
Rot. Bonds6

About ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 4586247) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID4586247
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Nameethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc(C)c1CC
InChIInChI=1S/C17H17ClN2O5S/c1-4-11-9(3)26-16(14(11)17(22)25-5-2)19-15(21)12-8-10(18)6-7-13(12)20(23)24/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyDZZQPLRFSZGZQU-UHFFFAOYSA-N
XLogP4.61
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1222417
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464
2-[(4-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 1292949
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3277702
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate
CID 1009155
propan-2-yl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3418853
diethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4148164
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050773
propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4059324
4-ethyl-5-methyl-2-[(2-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 868760
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 4586247) is ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc(C)c1CC.
What is the InChIKey of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is DZZQPLRFSZGZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-4-11-9(3)26-16(14(11)17(22)25-5-2)19-15(21)12-8-10(18)6-7-13(12)20(23)24/h6-8H,4-5H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 396.85 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4586247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).