ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate

C17H13ClN2O5S2 — CID 154857541

IUPACethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
SMILESCCOC(=O)c1sc2ccsc2c1CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN2O5S2/c1-2-25-17(22)15-11(14-13(27-15)5-6-26-14)8-19-16(21)10-4-3-9(20(23)24)7-12(10)18/h3-7H,2,8H2,1H3,(H,19,21)
InChIKeyJZSLWLQJCHXCAB-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.63
Rot. Bonds6

About ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate

ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate (PubChem CID 154857541) has the molecular formula C17H13ClN2O5S2 and a molecular weight of 424.89 g/mol. Its IUPAC name is ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
PubChem CID154857541
Molecular FormulaC17H13ClN2O5S2
Molecular Weight424.89 g/mol
Exact Mass424.00
IUPAC Nameethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
SMILESCCOC(=O)c1sc2ccsc2c1CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN2O5S2/c1-2-25-17(22)15-11(14-13(27-15)5-6-26-14)8-19-16(21)10-4-3-9(20(23)24)7-12(10)18/h3-7H,2,8H2,1H3,(H,19,21)
InChIKeyJZSLWLQJCHXCAB-UHFFFAOYSA-N
XLogP4.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119640742
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 104928075
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
CID 51316838
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346153
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
The IUPAC name of ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate (CID 154857541) is ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
The canonical SMILES for ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate is CCOC(=O)c1sc2ccsc2c1CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
The InChIKey is JZSLWLQJCHXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S2/c1-2-25-17(22)15-11(14-13(27-15)5-6-26-14)8-19-16(21)10-4-3-9(20(23)24)7-12(10)18/h3-7H,2,8H2,1H3,(H,19,21).
What are the key properties of ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate has a molecular weight of 424.89 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate is sourced from PubChem (CID 154857541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).