4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide

C13H17Br2NO3S — CID 78912774

IUPAC4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCOCC1CCCO1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H17Br2NO3S/c14-10-7-11(20-12(10)15)13(17)16-4-2-5-18-8-9-3-1-6-19-9/h7,9H,1-6,8H2,(H,16,17)
InChIKeyNZSYRAYYHMYVOJ-UHFFFAOYSA-N
MW427.16 g/mol
LogP3.59
Rot. Bonds7

About 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide

4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide (PubChem CID 78912774) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide
PubChem CID78912774
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC Name4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCOCC1CCCO1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H17Br2NO3S/c14-10-7-11(20-12(10)15)13(17)16-4-2-5-18-8-9-3-1-6-19-9/h7,9H,1-6,8H2,(H,16,17)
InChIKeyNZSYRAYYHMYVOJ-UHFFFAOYSA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 25402358
2-bromo-5-cyclopropyl-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]-1,3-thiazole-4-carboxamide
CID 124888880
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
3,4-dimethyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000506
3-bromo-2-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103993790
2-bromo-N-[3-(oxolan-2-ylmethoxy)propyl]propanamide
CID 107904862
2-bromo-N-[3-(oxolan-2-ylmethoxy)propyl]acetamide
CID 63680867
2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103854604
3-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61276101
2-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide;hydrochloride
CID 119943995
4-bromo-5-ethyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 17173841
4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 78817984

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide (CID 78912774) is 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide is O=C(NCCCOCC1CCCO1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide?
The InChIKey is NZSYRAYYHMYVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c14-10-7-11(20-12(10)15)13(17)16-4-2-5-18-8-9-3-1-6-19-9/h7,9H,1-6,8H2,(H,16,17).
What are the key properties of 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide?
4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide has a molecular weight of 427.16 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 78912774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).