dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate

C22H17N3O8S — CID 3530867

IUPACdimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C22H17N3O8S/c1-31-20(27)13-8-14(21(28)32-2)10-15(9-13)23-22(34)24-19(26)18-7-6-17(33-18)12-4-3-5-16(11-12)25(29)30/h3-11H,1-2H3,(H2,23,24,26,34)
InChIKeyKABGOURRVZECND-UHFFFAOYSA-N
MW483.46 g/mol
LogP3.55
Rot. Bonds6

About dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 3530867) has the molecular formula C22H17N3O8S and a molecular weight of 483.46 g/mol. Its IUPAC name is dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID3530867
Molecular FormulaC22H17N3O8S
Molecular Weight483.46 g/mol
Exact Mass483.07
IUPAC Namedimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C22H17N3O8S/c1-31-20(27)13-8-14(21(28)32-2)10-15(9-13)23-22(34)24-19(26)18-7-6-17(33-18)12-4-3-5-16(11-12)25(29)30/h3-11H,1-2H3,(H2,23,24,26,34)
InChIKeyKABGOURRVZECND-UHFFFAOYSA-N
XLogP3.55
TPSA150.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 17336527
N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5029064
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate (CID 3530867) is dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is KABGOURRVZECND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O8S/c1-31-20(27)13-8-14(21(28)32-2)10-15(9-13)23-22(34)24-19(26)18-7-6-17(33-18)12-4-3-5-16(11-12)25(29)30/h3-11H,1-2H3,(H2,23,24,26,34).
What are the key properties of dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 483.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3530867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).