2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide

C10H13Br2NO2S2 — CID 113264618

IUPAC2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
SMILESO=C(NCCSCCCO)c1cc(Br)sc1Br
InChIInChI=1S/C10H13Br2NO2S2/c11-8-6-7(9(12)17-8)10(15)13-2-5-16-4-1-3-14/h6,14H,1-5H2,(H,13,15)
InChIKeyKAACJZJFHDBYPA-UHFFFAOYSA-N
MW403.16 g/mol
LogP3.12
Rot. Bonds7

About 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide

2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide (PubChem CID 113264618) has the molecular formula C10H13Br2NO2S2 and a molecular weight of 403.16 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
PubChem CID113264618
Molecular FormulaC10H13Br2NO2S2
Molecular Weight403.16 g/mol
Exact Mass400.88
IUPAC Name2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
SMILESO=C(NCCSCCCO)c1cc(Br)sc1Br
InChIInChI=1S/C10H13Br2NO2S2/c11-8-6-7(9(12)17-8)10(15)13-2-5-16-4-1-3-14/h6,14H,1-5H2,(H,13,15)
InChIKeyKAACJZJFHDBYPA-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-carboxamide
CID 107168288
2,5-dibromo-N-[2-(2-hydroxyethoxy)ethyl]thiophene-3-carboxamide
CID 103824764
2,5-dibromo-N-(4-iodobutyl)thiophene-3-carboxamide
CID 107966422
2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106308498
2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
CID 103819806
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
2,5-dibromo-N-but-3-enylthiophene-3-carboxamide
CID 107962345
2,5-dibromo-N-(5,5,5-trifluoropentyl)thiophene-3-carboxamide
CID 103839434
2,5-dibromo-N-hex-5-ynylthiophene-3-carboxamide
CID 103757999
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 103767606
2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800613
4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 103790121

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide (CID 113264618) is 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide is O=C(NCCSCCCO)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide?
The InChIKey is KAACJZJFHDBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO2S2/c11-8-6-7(9(12)17-8)10(15)13-2-5-16-4-1-3-14/h6,14H,1-5H2,(H,13,15).
What are the key properties of 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide?
2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide has a molecular weight of 403.16 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 113264618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).