4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid

C25H25N3O6S — CID 173184146

IUPAC4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid
SMILESCC(=NNC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1C)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C25H25N3O6S/c1-13-17(10-11-18(24(31)32)20(13)28(33)34)23(30)27-26-14(2)19-12-35-22(21(19)29)15-6-8-16(9-7-15)25(3,4)5/h6-12,29H,1-5H3,(H,27,30)(H,31,32)
InChIKeyZQQDOCZIRVNGDN-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.49
Rot. Bonds6

About 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid

4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid (PubChem CID 173184146) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid
PubChem CID173184146
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid
SMILESCC(=NNC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1C)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C25H25N3O6S/c1-13-17(10-11-18(24(31)32)20(13)28(33)34)23(30)27-26-14(2)19-12-35-22(21(19)29)15-6-8-16(9-7-15)25(3,4)5/h6-12,29H,1-5H3,(H,27,30)(H,31,32)
InChIKeyZQQDOCZIRVNGDN-UHFFFAOYSA-N
XLogP5.49
TPSA142.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
CID 88999104
[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate
CID 172972438
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
CID 172837472
3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693126
4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid
CID 59693166
2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 73224811
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 58636425
5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 42634489

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid?
The IUPAC name of 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid (CID 173184146) is 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid?
The canonical SMILES for 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid is CC(=NNC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1C)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid?
The InChIKey is ZQQDOCZIRVNGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-13-17(10-11-18(24(31)32)20(13)28(33)34)23(30)27-26-14(2)19-12-35-22(21(19)29)15-6-8-16(9-7-15)25(3,4)5/h6-12,29H,1-5H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid?
4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid has a molecular weight of 495.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 173184146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).