ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate

C18H13ClN2O5S — CID 9204312

IUPACethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cc1
InChIInChI=1S/C18H13ClN2O5S/c1-2-26-18(23)10-6-8-11(9-7-10)20-17(22)16-14(19)12-4-3-5-13(21(24)25)15(12)27-16/h3-9H,2H2,1H3,(H,20,22)
InChIKeyZQEKCWJIWOTBCV-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.89
Rot. Bonds5

About ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate

ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate (PubChem CID 9204312) has the molecular formula C18H13ClN2O5S and a molecular weight of 404.83 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
PubChem CID9204312
Molecular FormulaC18H13ClN2O5S
Molecular Weight404.83 g/mol
Exact Mass404.02
IUPAC Nameethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cc1
InChIInChI=1S/C18H13ClN2O5S/c1-2-26-18(23)10-6-8-11(9-7-10)20-17(22)16-14(19)12-4-3-5-13(21(24)25)15(12)27-16/h3-9H,2H2,1H3,(H,20,22)
InChIKeyZQEKCWJIWOTBCV-UHFFFAOYSA-N
XLogP4.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.89
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

3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 17099133
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
CID 17098982
4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17274561
4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
CID 28669368
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate (CID 9204312) is ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cc1.
What is the InChIKey of ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate?
The InChIKey is ZQEKCWJIWOTBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5S/c1-2-26-18(23)10-6-8-11(9-7-10)20-17(22)16-14(19)12-4-3-5-13(21(24)25)15(12)27-16/h3-9H,2H2,1H3,(H,20,22).
What are the key properties of ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate?
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate has a molecular weight of 404.83 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 9204312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).