3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid

C14H16N2O5S — CID 120694317

IUPAC3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
SMILESCC1(CNC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CCCS1
InChIInChI=1S/C14H16N2O5S/c1-14(3-2-4-22-14)8-15-12(17)9-5-10(13(18)19)7-11(6-9)16(20)21/h5-7H,2-4,8H2,1H3,(H,15,17)(H,18,19)
InChIKeySHWFUHVUTOVDHY-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.31
Rot. Bonds5

About 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid

3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid (PubChem CID 120694317) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
PubChem CID120694317
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
SMILESCC1(CNC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CCCS1
InChIInChI=1S/C14H16N2O5S/c1-14(3-2-4-22-14)8-15-12(17)9-5-10(13(18)19)7-11(6-9)16(20)21/h5-7H,2-4,8H2,1H3,(H,15,17)(H,18,19)
InChIKeySHWFUHVUTOVDHY-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322
3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 107952902
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
CID 80738165
3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
CID 119182868
2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide
CID 115936896
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80853487
1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690136

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid (CID 120694317) is 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid is CC1(CNC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CCCS1.
What is the InChIKey of 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid?
The InChIKey is SHWFUHVUTOVDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-14(3-2-4-22-14)8-15-12(17)9-5-10(13(18)19)7-11(6-9)16(20)21/h5-7H,2-4,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid?
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid has a molecular weight of 324.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 120694317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).