[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate

C20H17N3O5S — CID 36672187

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O5S/c1-22(2)17-10-7-14(23(26)27)12-16(17)20(25)28-15-8-5-13(6-9-15)21-19(24)18-4-3-11-29-18/h3-12H,1-2H3,(H,21,24)
InChIKeyZGRZTTWPSSVDJP-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.19
Rot. Bonds6

About [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate

[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 36672187) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID36672187
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O5S/c1-22(2)17-10-7-14(23(26)27)12-16(17)20(25)28-15-8-5-13(6-9-15)21-19(24)18-4-3-11-29-18/h3-12H,1-2H3,(H,21,24)
InChIKeyZGRZTTWPSSVDJP-UHFFFAOYSA-N
XLogP4.19
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
CID 31312553
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate
CID 46547004
2-(dimethylamino)-N-naphthalen-2-yl-5-nitrobenzamide
CID 8762252
[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
CID 86914619
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate
CID 56514934
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
N-[3-[[2-(dimethylamino)-5-nitrobenzoyl]amino]phenyl]pyridine-4-carboxamide
CID 39677239

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate (CID 36672187) is [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is ZGRZTTWPSSVDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-22(2)17-10-7-14(23(26)27)12-16(17)20(25)28-15-8-5-13(6-9-15)21-19(24)18-4-3-11-29-18/h3-12H,1-2H3,(H,21,24).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate?
[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 411.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 36672187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).