ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate

C8H9ClN2O3S — CID 30948453

IUPACethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClN2O3S/c1-2-14-8(13)11-10-7(12)5-3-4-6(9)15-5/h3-4H,2H2,1H3,(H,10,12)(H,11,13)
InChIKeyWQPCUTRUVRNTSX-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.79
Rot. Bonds2

About ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate

ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate (PubChem CID 30948453) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate
PubChem CID30948453
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Nameethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClN2O3S/c1-2-14-8(13)11-10-7(12)5-3-4-6(9)15-5/h3-4H,2H2,1H3,(H,10,12)(H,11,13)
InChIKeyWQPCUTRUVRNTSX-UHFFFAOYSA-N
XLogP1.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate?
The IUPAC name of ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate (CID 30948453) is ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate.
What is the SMILES notation for ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate?
The canonical SMILES for ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate is CCOC(=O)NNC(=O)c1ccc(Cl)s1.
What is the InChIKey of ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate?
The InChIKey is WQPCUTRUVRNTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c1-2-14-8(13)11-10-7(12)5-3-4-6(9)15-5/h3-4H,2H2,1H3,(H,10,12)(H,11,13).
What are the key properties of ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate?
ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate has a molecular weight of 248.69 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate is sourced from PubChem (CID 30948453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).