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

C15H13BrN2O4S — CID 118962653

IUPAC[5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1cc2sc(NC(=O)C3CC3)c(C(N)=O)c2cc1Br
InChIInChI=1S/C15H13BrN2O4S/c1-6(19)22-10-5-11-8(4-9(10)16)12(13(17)20)15(23-11)18-14(21)7-2-3-7/h4-5,7H,2-3H2,1H3,(H2,17,20)(H,18,21)
InChIKeyUDPJYPDKJBMGJN-UHFFFAOYSA-N
MW397.25 g/mol
LogP3.04
Rot. Bonds4

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

[5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate (PubChem CID 118962653) has the molecular formula C15H13BrN2O4S and a molecular weight of 397.25 g/mol. Its IUPAC name is [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate.

Molecular Properties

Compound Name[5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate
PubChem CID118962653
Molecular FormulaC15H13BrN2O4S
Molecular Weight397.25 g/mol
Exact Mass395.98
IUPAC Name[5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1cc2sc(NC(=O)C3CC3)c(C(N)=O)c2cc1Br
InChIInChI=1S/C15H13BrN2O4S/c1-6(19)22-10-5-11-8(4-9(10)16)12(13(17)20)15(23-11)18-14(21)7-2-3-7/h4-5,7H,2-3H2,1H3,(H2,17,20)(H,18,21)
InChIKeyUDPJYPDKJBMGJN-UHFFFAOYSA-N
XLogP3.04
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
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-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate?
The IUPAC name of [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate (CID 118962653) is [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate.
What is the SMILES notation for [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate?
The canonical SMILES for [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate is CC(=O)Oc1cc2sc(NC(=O)C3CC3)c(C(N)=O)c2cc1Br.
What is the InChIKey of [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate?
The InChIKey is UDPJYPDKJBMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4S/c1-6(19)22-10-5-11-8(4-9(10)16)12(13(17)20)15(23-11)18-14(21)7-2-3-7/h4-5,7H,2-3H2,1H3,(H2,17,20)(H,18,21).
What are the key properties of [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate?
[5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate has a molecular weight of 397.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate is sourced from PubChem (CID 118962653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).