methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate

C12H14N2O5S — CID 66114632

IUPACmethyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5S/c1-7(5-11(15)19-2)20-10-4-3-8(12(13)16)6-9(10)14(17)18/h3-4,6-7H,5H2,1-2H3,(H2,13,16)
InChIKeyNXCXFEGUDDJOGN-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.74
Rot. Bonds6

About methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate

methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate (PubChem CID 66114632) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate
PubChem CID66114632
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5S/c1-7(5-11(15)19-2)20-10-4-3-8(12(13)16)6-9(10)14(17)18/h3-4,6-7H,5H2,1-2H3,(H2,13,16)
InChIKeyNXCXFEGUDDJOGN-UHFFFAOYSA-N
XLogP1.74
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.74
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-(5-chloro-2-nitrophenyl)sulfanylbutanoate
CID 113315950
methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
CID 107260090
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 119212178
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
4-ethyl-3-nitrobenzamide
CID 57169483
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate?
The IUPAC name of methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate (CID 66114632) is methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate is COC(=O)CC(C)Sc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate?
The InChIKey is NXCXFEGUDDJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-7(5-11(15)19-2)20-10-4-3-8(12(13)16)6-9(10)14(17)18/h3-4,6-7H,5H2,1-2H3,(H2,13,16).
What are the key properties of methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate?
methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate has a molecular weight of 298.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate is sourced from PubChem (CID 66114632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).