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

C14H11Br2NO2S2 — CID 107963929

IUPAC2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cc(C#CCCO)cs1)c1cc(Br)sc1Br
InChIInChI=1S/C14H11Br2NO2S2/c15-12-6-11(13(16)21-12)14(19)17-7-10-5-9(8-20-10)3-1-2-4-18/h5-6,8,18H,2,4,7H2,(H,17,19)
InChIKeyKATBKGUZUQCGAG-UHFFFAOYSA-N
MW449.19 g/mol
LogP4.00
Rot. Bonds4

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

2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 107963929) has the molecular formula C14H11Br2NO2S2 and a molecular weight of 449.19 g/mol. Its IUPAC name is 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
PubChem CID107963929
Molecular FormulaC14H11Br2NO2S2
Molecular Weight449.19 g/mol
Exact Mass446.86
IUPAC Name2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cc(C#CCCO)cs1)c1cc(Br)sc1Br
InChIInChI=1S/C14H11Br2NO2S2/c15-12-6-11(13(16)21-12)14(19)17-7-10-5-9(8-20-10)3-1-2-4-18/h5-6,8,18H,2,4,7H2,(H,17,19)
InChIKeyKATBKGUZUQCGAG-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.19
LogP ≤ 54.00
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-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963926
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
CID 113374803
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
CID 107964035
2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide
CID 107963897
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158728
2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 81454874
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(oxolan-2-yl)acetamide
CID 65160059
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 104772919
5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963936
3-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-4-carboxamide
CID 81442463
2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-carboxamide
CID 107168288
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (CID 107963929) is 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is O=C(NCc1cc(C#CCCO)cs1)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is KATBKGUZUQCGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2S2/c15-12-6-11(13(16)21-12)14(19)17-7-10-5-9(8-20-10)3-1-2-4-18/h5-6,8,18H,2,4,7H2,(H,17,19).
What are the key properties of 2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 449.19 g/mol, XLogP of 4.00, 4 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-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107963929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).