4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid

C17H11ClN2O5S — CID 28669368

IUPAC4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cc1
InChIInChI=1S/C17H11ClN2O5S/c18-13-11-2-1-3-12(20(24)25)14(11)26-15(13)16(21)19-8-9-4-6-10(7-5-9)17(22)23/h1-7H,8H2,(H,19,21)(H,22,23)
InChIKeyDPUZIXCCQUTHTO-UHFFFAOYSA-N
MW390.80 g/mol
LogP4.09
Rot. Bonds5

About 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid

4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 28669368) has the molecular formula C17H11ClN2O5S and a molecular weight of 390.80 g/mol. Its IUPAC name is 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
PubChem CID28669368
Molecular FormulaC17H11ClN2O5S
Molecular Weight390.80 g/mol
Exact Mass390.01
IUPAC Name4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cc1
InChIInChI=1S/C17H11ClN2O5S/c18-13-11-2-1-3-12(20(24)25)14(11)26-15(13)16(21)19-8-9-4-6-10(7-5-9)17(22)23/h1-7H,8H2,(H,19,21)(H,22,23)
InChIKeyDPUZIXCCQUTHTO-UHFFFAOYSA-N
XLogP4.09
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17274561
3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 1302365
3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
CID 17098982
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 17099133
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17335646
4-(benzamidomethyl)benzoic acid
CID 10879683

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid (CID 28669368) is 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cc1.
What is the InChIKey of 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is DPUZIXCCQUTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O5S/c18-13-11-2-1-3-12(20(24)25)14(11)26-15(13)16(21)19-8-9-4-6-10(7-5-9)17(22)23/h1-7H,8H2,(H,19,21)(H,22,23).
What are the key properties of 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 390.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 28669368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).