4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide

C9H10BrNO2S2 — CID 164645675

IUPAC4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide
SMILESO=C(N=S1(=O)CCCC1)c1cscc1Br
InChIInChI=1S/C9H10BrNO2S2/c10-8-6-14-5-7(8)9(12)11-15(13)3-1-2-4-15/h5-6H,1-4H2
InChIKeySVTYHCHBXFDDIF-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.91
Rot. Bonds1

About 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide

4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide (PubChem CID 164645675) has the molecular formula C9H10BrNO2S2 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide
PubChem CID164645675
Molecular FormulaC9H10BrNO2S2
Molecular Weight308.22 g/mol
Exact Mass306.93
IUPAC Name4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide
SMILESO=C(N=S1(=O)CCCC1)c1cscc1Br
InChIInChI=1S/C9H10BrNO2S2/c10-8-6-14-5-7(8)9(12)11-15(13)3-1-2-4-15/h5-6H,1-4H2
InChIKeySVTYHCHBXFDDIF-UHFFFAOYSA-N
XLogP2.91
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide?
The IUPAC name of 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide (CID 164645675) is 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide?
The canonical SMILES for 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide is O=C(N=S1(=O)CCCC1)c1cscc1Br.
What is the InChIKey of 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide?
The InChIKey is SVTYHCHBXFDDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S2/c10-8-6-14-5-7(8)9(12)11-15(13)3-1-2-4-15/h5-6H,1-4H2.
What are the key properties of 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide?
4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide has a molecular weight of 308.22 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-oxothiolan-1-ylidene)thiophene-3-carboxamide is sourced from PubChem (CID 164645675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).