[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

C15H12ClN3O5S — CID 7361701

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O5S/c1-25-12-5-4-9(7-11(12)19(22)23)15(21)24-8-13(20)18-10-3-2-6-17-14(10)16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyXCNGBGWYINHFLY-UHFFFAOYSA-N
MW381.80 g/mol
LogP3.16
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7361701) has the molecular formula C15H12ClN3O5S and a molecular weight of 381.80 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7361701
Molecular FormulaC15H12ClN3O5S
Molecular Weight381.80 g/mol
Exact Mass381.02
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O5S/c1-25-12-5-4-9(7-11(12)19(22)23)15(21)24-8-13(20)18-10-3-2-6-17-14(10)16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyXCNGBGWYINHFLY-UHFFFAOYSA-N
XLogP3.16
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362004
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7715938
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172090
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 41353083
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569129
N-(2-chloro-3-pyridinyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560744
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 2564263
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501417

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 7361701) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is XCNGBGWYINHFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5S/c1-25-12-5-4-9(7-11(12)19(22)23)15(21)24-8-13(20)18-10-3-2-6-17-14(10)16/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 381.80 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7361701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).