3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide

C15H17N3O2S — CID 63796971

IUPAC3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
SMILESCn1ccnc1CCNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H17N3O2S/c1-18-9-8-16-13(18)5-7-17-15(20)14-12(6-11-21-14)4-2-3-10-19/h6,8-9,11,19H,3,5,7,10H2,1H3,(H,17,20)
InChIKeyAPXWSEVAAPSVQR-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.19
Rot. Bonds5

About 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide (PubChem CID 63796971) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
PubChem CID63796971
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
SMILESCn1ccnc1CCNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H17N3O2S/c1-18-9-8-16-13(18)5-7-17-15(20)14-12(6-11-21-14)4-2-3-10-19/h6,8-9,11,19H,3,5,7,10H2,1H3,(H,17,20)
InChIKeyAPXWSEVAAPSVQR-UHFFFAOYSA-N
XLogP1.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
3-(4-hydroxybut-1-ynyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]thiophene-2-carboxamide
CID 106406691
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796452
3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
CID 63797508
3-(4-hydroxybut-1-ynyl)-N-(2-thiomorpholin-4-ylethyl)thiophene-2-carboxamide
CID 106326811
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
N-[2-(ethylsulfamoyl)ethyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342103
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
CID 107522402
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106304018
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide (CID 63796971) is 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide is Cn1ccnc1CCNC(=O)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is APXWSEVAAPSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-18-9-8-16-13(18)5-7-17-15(20)14-12(6-11-21-14)4-2-3-10-19/h6,8-9,11,19H,3,5,7,10H2,1H3,(H,17,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 63796971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).