[5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate

C12H10BrN3O4S — CID 118975308

IUPAC[5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1cc2sc(NC(N)=O)c(C(N)=O)c2cc1Br
InChIInChI=1S/C12H10BrN3O4S/c1-4(17)20-7-3-8-5(2-6(7)13)9(10(14)18)11(21-8)16-12(15)19/h2-3H,1H3,(H2,14,18)(H3,15,16,19)
InChIKeyRZIPGPJKMBYHAD-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.18
Rot. Bonds3

About [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate

[5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate (PubChem CID 118975308) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate.

Molecular Properties

Compound Name[5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate
PubChem CID118975308
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC Name[5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1cc2sc(NC(N)=O)c(C(N)=O)c2cc1Br
InChIInChI=1S/C12H10BrN3O4S/c1-4(17)20-7-3-8-5(2-6(7)13)9(10(14)18)11(21-8)16-12(15)19/h2-3H,1H3,(H2,14,18)(H3,15,16,19)
InChIKeyRZIPGPJKMBYHAD-UHFFFAOYSA-N
XLogP2.18
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate?
The IUPAC name of [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate (CID 118975308) is [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate.
What is the SMILES notation for [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate?
The canonical SMILES for [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate is CC(=O)Oc1cc2sc(NC(N)=O)c(C(N)=O)c2cc1Br.
What is the InChIKey of [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate?
The InChIKey is RZIPGPJKMBYHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c1-4(17)20-7-3-8-5(2-6(7)13)9(10(14)18)11(21-8)16-12(15)19/h2-3H,1H3,(H2,14,18)(H3,15,16,19).
What are the key properties of [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate?
[5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate has a molecular weight of 372.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate is sourced from PubChem (CID 118975308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).