N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide

C16H14BrNO2S — CID 106042063

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
SMILESO=C(NCCc1ccc(Br)s1)c1cccc(C#CCO)c1
InChIInChI=1S/C16H14BrNO2S/c17-15-7-6-14(21-15)8-9-18-16(20)13-5-1-3-12(11-13)4-2-10-19/h1,3,5-7,11,19H,8-10H2,(H,18,20)
InChIKeyURAFJBABBQVDJD-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.83
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 106042063) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID106042063
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
SMILESO=C(NCCc1ccc(Br)s1)c1cccc(C#CCO)c1
InChIInChI=1S/C16H14BrNO2S/c17-15-7-6-14(21-15)8-9-18-16(20)13-5-1-3-12(11-13)4-2-10-19/h1,3,5-7,11,19H,8-10H2,(H,18,20)
InChIKeyURAFJBABBQVDJD-UHFFFAOYSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide
CID 106033728
4-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-3-hydroxybenzamide
CID 103872156
2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203353
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
CID 8757221
3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104764817
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 62978206
4-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 103790295
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106042004
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(chloromethyl)benzamide
CID 114138984
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(dimethylamino)benzamide
CID 26082273

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide (CID 106042063) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide is O=C(NCCc1ccc(Br)s1)c1cccc(C#CCO)c1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is URAFJBABBQVDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c17-15-7-6-14(21-15)8-9-18-16(20)13-5-1-3-12(11-13)4-2-10-19/h1,3,5-7,11,19H,8-10H2,(H,18,20).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 364.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 106042063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).