methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate

C14H16N2O5S — CID 166216897

IUPACmethyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NCC2CCCS2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5S/c1-21-14(18)10-5-9(6-11(7-10)16(19)20)13(17)15-8-12-3-2-4-22-12/h5-7,12H,2-4,8H2,1H3,(H,15,17)
InChIKeyHNWUVIUTCGJJSL-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.01
Rot. Bonds5

About methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate

methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate (PubChem CID 166216897) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
PubChem CID166216897
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Namemethyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NCC2CCCS2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5S/c1-21-14(18)10-5-9(6-11(7-10)16(19)20)13(17)15-8-12-3-2-4-22-12/h5-7,12H,2-4,8H2,1H3,(H,15,17)
InChIKeyHNWUVIUTCGJJSL-UHFFFAOYSA-N
XLogP2.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 166224289
methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate
CID 759592
3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
CID 119182868
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 80586203
3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
CID 119185975
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
CID 80584689
2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 113254749

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate?
The IUPAC name of methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate (CID 166216897) is methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate is COC(=O)c1cc(C(=O)NCC2CCCS2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate?
The InChIKey is HNWUVIUTCGJJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-21-14(18)10-5-9(6-11(7-10)16(19)20)13(17)15-8-12-3-2-4-22-12/h5-7,12H,2-4,8H2,1H3,(H,15,17).
What are the key properties of methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate?
methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate has a molecular weight of 324.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate is sourced from PubChem (CID 166216897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).