[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate

C15H13ClN2O5S — CID 5128347

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
SMILESCC(OC(=O)Cc1ccsc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H13ClN2O5S/c1-9(23-14(19)6-10-4-5-24-8-10)15(20)17-13-7-11(18(21)22)2-3-12(13)16/h2-5,7-9H,6H2,1H3,(H,17,20)
InChIKeyOWSLJGQTVVJKAR-UHFFFAOYSA-N
MW368.80 g/mol
LogP3.42
Rot. Bonds6

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate (PubChem CID 5128347) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
PubChem CID5128347
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
SMILESCC(OC(=O)Cc1ccsc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H13ClN2O5S/c1-9(23-14(19)6-10-4-5-24-8-10)15(20)17-13-7-11(18(21)22)2-3-12(13)16/h2-5,7-9H,6H2,1H3,(H,17,20)
InChIKeyOWSLJGQTVVJKAR-UHFFFAOYSA-N
XLogP3.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 53.42
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

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 55373512
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 2591052
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4527386
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673272
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4019087
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 7765547

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate (CID 5128347) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate is CC(OC(=O)Cc1ccsc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate?
The InChIKey is OWSLJGQTVVJKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c1-9(23-14(19)6-10-4-5-24-8-10)15(20)17-13-7-11(18(21)22)2-3-12(13)16/h2-5,7-9H,6H2,1H3,(H,17,20).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate has a molecular weight of 368.80 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 5128347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).