4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide

C13H18BrNO2S — CID 4506505

IUPAC4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-2-4-11-10(14)7-12(18-11)13(16)15-8-9-5-3-6-17-9/h7,9H,2-6,8H2,1H3,(H,15,16)
InChIKeyAFNPKZJJRHCUPQ-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.37
Rot. Bonds5

About 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide

4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide (PubChem CID 4506505) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide
PubChem CID4506505
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-2-4-11-10(14)7-12(18-11)13(16)15-8-9-5-3-6-17-9/h7,9H,2-6,8H2,1H3,(H,15,16)
InChIKeyAFNPKZJJRHCUPQ-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Thiophene-2-carboxamide, N-tetrahydrofurfuryl-
CID 531922
4-bromo-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 6464670
4-bromo-5-ethyl-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 2971430
5-Bromo-N-((tetrahydrofuran-2-yl)methyl)thiophene-2-carboxamide
CID 17191115
4,5-dibromo-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 17404815
4,5-dimethyl-N-(tetrahydrofuran-2-ylmethyl)thiophene-2-carboxamide
CID 19585414
4-ethyl-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 24684648
5-bromo-N-[1-(tetrahydro-2-furanyl)ethyl]-2-thiophenecarboxamide
CID 2971594
4-bromo-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 2225105
4-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 2225534
5-ethyl-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 6469551
N-(oxolan-2-ylmethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67316039

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide (CID 4506505) is 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide is CCCc1sc(C(=O)NCC2CCCO2)cc1Br.
What is the InChIKey of 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide?
The InChIKey is AFNPKZJJRHCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-4-11-10(14)7-12(18-11)13(16)15-8-9-5-3-6-17-9/h7,9H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide?
4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide has a molecular weight of 332.26 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(oxolan-2-ylmethyl)-5-propylthiophene-2-carboxamide is sourced from PubChem (CID 4506505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).