2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide

C13H9Br2NO2S2 — CID 107963926

IUPAC2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cc(C#CCO)cs1)c1cc(Br)sc1Br
InChIInChI=1S/C13H9Br2NO2S2/c14-11-5-10(12(15)20-11)13(18)16-6-9-4-8(7-19-9)2-1-3-17/h4-5,7,17H,3,6H2,(H,16,18)
InChIKeyTWGZDQSRSBPWDN-UHFFFAOYSA-N
MW435.16 g/mol
LogP3.61
Rot. Bonds3

About 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide

2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 107963926) has the molecular formula C13H9Br2NO2S2 and a molecular weight of 435.16 g/mol. Its IUPAC name is 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
PubChem CID107963926
Molecular FormulaC13H9Br2NO2S2
Molecular Weight435.16 g/mol
Exact Mass432.84
IUPAC Name2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cc(C#CCO)cs1)c1cc(Br)sc1Br
InChIInChI=1S/C13H9Br2NO2S2/c14-11-5-10(12(15)20-11)13(18)16-6-9-4-8(7-19-9)2-1-3-17/h4-5,7,17H,3,6H2,(H,16,18)
InChIKeyTWGZDQSRSBPWDN-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963929
2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide
CID 107963897
2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 81454874
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 104772919
3-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-4-carboxamide
CID 81442463
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
CID 107964035
4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide
CID 107672392
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 107963837
2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-carboxamide
CID 107168288
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394215
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
CID 102922476

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (CID 107963926) is 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is O=C(NCc1cc(C#CCO)cs1)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is TWGZDQSRSBPWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO2S2/c14-11-5-10(12(15)20-11)13(18)16-6-9-4-8(7-19-9)2-1-3-17/h4-5,7,17H,3,6H2,(H,16,18).
What are the key properties of 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 435.16 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107963926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).