methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate

C10H12N2O5S — CID 139628405

IUPACmethyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate
SMILESCCCC(=O)Nc1c([N+](=O)[O-])csc1C(=O)OC
InChIInChI=1S/C10H12N2O5S/c1-3-4-7(13)11-8-6(12(15)16)5-18-9(8)10(14)17-2/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyIYXFSHSBKBCFOY-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate

methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate (PubChem CID 139628405) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate
PubChem CID139628405
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Namemethyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate
SMILESCCCC(=O)Nc1c([N+](=O)[O-])csc1C(=O)OC
InChIInChI=1S/C10H12N2O5S/c1-3-4-7(13)11-8-6(12(15)16)5-18-9(8)10(14)17-2/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyIYXFSHSBKBCFOY-UHFFFAOYSA-N
XLogP2.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.18
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

5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride
CID 175349898
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium
CID 175349897
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate
CID 176893694
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
CID 71587156
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate?
The IUPAC name of methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate (CID 139628405) is methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate is CCCC(=O)Nc1c([N+](=O)[O-])csc1C(=O)OC.
What is the InChIKey of methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate?
The InChIKey is IYXFSHSBKBCFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-3-4-7(13)11-8-6(12(15)16)5-18-9(8)10(14)17-2/h5H,3-4H2,1-2H3,(H,11,13).
What are the key properties of methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate?
methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate has a molecular weight of 272.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 139628405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).