[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C16H15N3O6S — CID 7648458

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1
InChIInChI=1S/C16H15N3O6S/c1-9-7-13(10(2)26-9)16(22)25-8-14(20)17-18-15(21)11-3-5-12(6-4-11)19(23)24/h3-7H,8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyOHXFWLPQXINWPN-UHFFFAOYSA-N
MW377.38 g/mol
LogP1.89
Rot. Bonds5

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648458) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648458
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1
InChIInChI=1S/C16H15N3O6S/c1-9-7-13(10(2)26-9)16(22)25-8-14(20)17-18-15(21)11-3-5-12(6-4-11)19(23)24/h3-7H,8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyOHXFWLPQXINWPN-UHFFFAOYSA-N
XLogP1.89
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663405
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401931
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648305
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3341760
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 7648458) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is OHXFWLPQXINWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-9-7-13(10(2)26-9)16(22)25-8-14(20)17-18-15(21)11-3-5-12(6-4-11)19(23)24/h3-7H,8H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).