3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid

C20H19ClN4O7S — CID 28688204

IUPAC3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O7S/c1-31-17-13(21)8-12(19(27)28)9-14(17)22-20(33)23-18(26)11-2-3-15(16(10-11)25(29)30)24-4-6-32-7-5-24/h2-3,8-10H,4-7H2,1H3,(H,27,28)(H2,22,23,26,33)
InChIKeyVYWJFXGNMSYKJL-UHFFFAOYSA-N
MW494.91 g/mol
LogP2.92
Rot. Bonds6

About 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid

3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688204) has the molecular formula C20H19ClN4O7S and a molecular weight of 494.91 g/mol. Its IUPAC name is 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688204
Molecular FormulaC20H19ClN4O7S
Molecular Weight494.91 g/mol
Exact Mass494.07
IUPAC Name3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O7S/c1-31-17-13(21)8-12(19(27)28)9-14(17)22-20(33)23-18(26)11-2-3-15(16(10-11)25(29)30)24-4-6-32-7-5-24/h2-3,8-10H,4-7H2,1H3,(H,27,28)(H2,22,23,26,33)
InChIKeyVYWJFXGNMSYKJL-UHFFFAOYSA-N
XLogP2.92
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
3,5-dichloro-4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127080
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 28688204) is 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is COc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is VYWJFXGNMSYKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O7S/c1-31-17-13(21)8-12(19(27)28)9-14(17)22-20(33)23-18(26)11-2-3-15(16(10-11)25(29)30)24-4-6-32-7-5-24/h2-3,8-10H,4-7H2,1H3,(H,27,28)(H2,22,23,26,33).
What are the key properties of 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 494.91 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).