3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid

C14H16N2O5S — CID 119182868

IUPAC3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)NCC2CCSCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5S/c17-13(15-8-9-1-3-22-4-2-9)10-5-11(14(18)19)7-12(6-10)16(20)21/h5-7,9H,1-4,8H2,(H,15,17)(H,18,19)
InChIKeyWYJDQUZRLQJVIZ-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.17
Rot. Bonds5

About 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid

3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid (PubChem CID 119182868) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
PubChem CID119182868
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)NCC2CCSCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5S/c17-13(15-8-9-1-3-22-4-2-9)10-5-11(14(18)19)7-12(6-10)16(20)21/h5-7,9H,1-4,8H2,(H,15,17)(H,18,19)
InChIKeyWYJDQUZRLQJVIZ-UHFFFAOYSA-N
XLogP2.17
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.17
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

3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
CID 119185975
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120552520
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide
CID 65386245
methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
CID 166216897
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid
CID 120701750
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid?
The IUPAC name of 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid (CID 119182868) is 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid is O=C(O)c1cc(C(=O)NCC2CCSCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid?
The InChIKey is WYJDQUZRLQJVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c17-13(15-8-9-1-3-22-4-2-9)10-5-11(14(18)19)7-12(6-10)16(20)21/h5-7,9H,1-4,8H2,(H,15,17)(H,18,19).
What are the key properties of 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid?
3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid has a molecular weight of 324.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 119182868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).