5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide

C9H10BrNO3S2 — CID 4655359

IUPAC5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO3S2/c10-8-2-1-7(15-8)9(12)11-6-3-4-16(13,14)5-6/h1-2,6H,3-5H2,(H,11,12)
InChIKeyHRXDLLQCQOZVNR-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.43
Rot. Bonds2

About 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide

5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide (PubChem CID 4655359) has the molecular formula C9H10BrNO3S2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
PubChem CID4655359
Molecular FormulaC9H10BrNO3S2
Molecular Weight324.22 g/mol
Exact Mass322.93
IUPAC Name5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO3S2/c10-8-2-1-7(15-8)9(12)11-6-3-4-16(13,14)5-6/h1-2,6H,3-5H2,(H,11,12)
InChIKeyHRXDLLQCQOZVNR-UHFFFAOYSA-N
XLogP1.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide (CID 4655359) is 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
The InChIKey is HRXDLLQCQOZVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S2/c10-8-2-1-7(15-8)9(12)11-6-3-4-16(13,14)5-6/h1-2,6H,3-5H2,(H,11,12).
What are the key properties of 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide has a molecular weight of 324.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 4655359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).