carbamoyl 1-benzothiophene-4-carboxylate

C10H7NO3S — CID 91244894

IUPACcarbamoyl 1-benzothiophene-4-carboxylate
SMILESNC(=O)OC(=O)c1cccc2sccc12
InChIInChI=1S/C10H7NO3S/c11-10(13)14-9(12)7-2-1-3-8-6(7)4-5-15-8/h1-5H,(H2,11,13)
InChIKeyRAPVKUCKXGTPGJ-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.14
Rot. Bonds1

About carbamoyl 1-benzothiophene-4-carboxylate

carbamoyl 1-benzothiophene-4-carboxylate (PubChem CID 91244894) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is carbamoyl 1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Namecarbamoyl 1-benzothiophene-4-carboxylate
PubChem CID91244894
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Namecarbamoyl 1-benzothiophene-4-carboxylate
SMILESNC(=O)OC(=O)c1cccc2sccc12
InChIInChI=1S/C10H7NO3S/c11-10(13)14-9(12)7-2-1-3-8-6(7)4-5-15-8/h1-5H,(H2,11,13)
InChIKeyRAPVKUCKXGTPGJ-UHFFFAOYSA-N
XLogP2.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-benzothiophene-4-carboxylate?
The IUPAC name of carbamoyl 1-benzothiophene-4-carboxylate (CID 91244894) is carbamoyl 1-benzothiophene-4-carboxylate.
What is the SMILES notation for carbamoyl 1-benzothiophene-4-carboxylate?
The canonical SMILES for carbamoyl 1-benzothiophene-4-carboxylate is NC(=O)OC(=O)c1cccc2sccc12.
What is the InChIKey of carbamoyl 1-benzothiophene-4-carboxylate?
The InChIKey is RAPVKUCKXGTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c11-10(13)14-9(12)7-2-1-3-8-6(7)4-5-15-8/h1-5H,(H2,11,13).
What are the key properties of carbamoyl 1-benzothiophene-4-carboxylate?
carbamoyl 1-benzothiophene-4-carboxylate has a molecular weight of 221.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1-benzothiophene-4-carboxylate is sourced from PubChem (CID 91244894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).