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

C17H17ClN2O5S — CID 1009155

IUPACethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H17ClN2O5S/c1-3-5-11-9-13(17(22)25-4-2)16(26-11)19-15(21)12-8-10(18)6-7-14(12)20(23)24/h6-9H,3-5H2,1-2H3,(H,19,21)
InChIKeyCDQXOLRKDVHDOL-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.69
Rot. Bonds7

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

ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate (PubChem CID 1009155) 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]-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate
PubChem CID1009155
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Nameethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H17ClN2O5S/c1-3-5-11-9-13(17(22)25-4-2)16(26-11)19-15(21)12-8-10(18)6-7-14(12)20(23)24/h6-9H,3-5H2,1-2H3,(H,19,21)
InChIKeyCDQXOLRKDVHDOL-UHFFFAOYSA-N
XLogP4.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.69
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-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
diethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4148164
propan-2-yl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3418853
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050773
propyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232195
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
ethyl 2-(2,2-dimethylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095200
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4606086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate (CID 1009155) is ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OCC)c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1.
What is the InChIKey of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate?
The InChIKey is CDQXOLRKDVHDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-3-5-11-9-13(17(22)25-4-2)16(26-11)19-15(21)12-8-10(18)6-7-14(12)20(23)24/h6-9H,3-5H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate?
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate has a molecular weight of 396.85 g/mol, XLogP of 4.69, 7 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]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 1009155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).