[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C16H13ClN2O6S — CID 31982134

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C16H13ClN2O6S/c1-9(20)18-7-11-3-5-15(26-11)14(21)8-25-16(22)12-4-2-10(17)6-13(12)19(23)24/h2-6H,7-8H2,1H3,(H,18,20)
InChIKeyXZMHFKXZPAETPU-UHFFFAOYSA-N
MW396.81 g/mol
LogP2.99
Rot. Bonds7

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 31982134) has the molecular formula C16H13ClN2O6S and a molecular weight of 396.81 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID31982134
Molecular FormulaC16H13ClN2O6S
Molecular Weight396.81 g/mol
Exact Mass396.02
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C16H13ClN2O6S/c1-9(20)18-7-11-3-5-15(26-11)14(21)8-25-16(22)12-4-2-10(17)6-13(12)19(23)24/h2-6H,7-8H2,1H3,(H,18,20)
InChIKeyXZMHFKXZPAETPU-UHFFFAOYSA-N
XLogP2.99
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990190
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
CID 18194948
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 30974098
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2637744
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520271
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676510

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 31982134) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate is CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is XZMHFKXZPAETPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6S/c1-9(20)18-7-11-3-5-15(26-11)14(21)8-25-16(22)12-4-2-10(17)6-13(12)19(23)24/h2-6H,7-8H2,1H3,(H,18,20).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 396.81 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 31982134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).