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

C14H12BrNO2S2 — CID 107963936

IUPAC5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(C#CCCO)s1)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO2S2/c15-13-7-10(9-19-13)14(18)16-8-12-5-4-11(20-12)3-1-2-6-17/h4-5,7,9,17H,2,6,8H2,(H,16,18)
InChIKeyCQGONZRYGQBSOT-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.24
Rot. Bonds4

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

5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 107963936) has the molecular formula C14H12BrNO2S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
PubChem CID107963936
Molecular FormulaC14H12BrNO2S2
Molecular Weight370.29 g/mol
Exact Mass368.95
IUPAC Name5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(C#CCCO)s1)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO2S2/c15-13-7-10(9-19-13)14(18)16-8-12-5-4-11(20-12)3-1-2-6-17/h4-5,7,9,17H,2,6,8H2,(H,16,18)
InChIKeyCQGONZRYGQBSOT-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.24
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

N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 65215678
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
CID 107964035
5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692432
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798
5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide
CID 110902407
5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide
CID 79696704
2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963929
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
5-bromo-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 43424452
5-bromo-N-[(2-ethylphenyl)methyl]thiophene-3-carboxamide
CID 64695293

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (CID 107963936) is 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is O=C(NCc1ccc(C#CCCO)s1)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is CQGONZRYGQBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S2/c15-13-7-10(9-19-13)14(18)16-8-12-5-4-11(20-12)3-1-2-6-17/h4-5,7,9,17H,2,6,8H2,(H,16,18).
What are the key properties of 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 370.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107963936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).