5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide

C14H17NO2S2 — CID 80586290

IUPAC5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCC1CCCS1)c1ccc(C#CCCO)s1
InChIInChI=1S/C14H17NO2S2/c16-8-2-1-4-11-6-7-13(19-11)14(17)15-10-12-5-3-9-18-12/h6-7,12,16H,2-3,5,8-10H2,(H,15,17)
InChIKeyBNSWPNQRIXHYSQ-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.11
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 80586290) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID80586290
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCC1CCCS1)c1ccc(C#CCCO)s1
InChIInChI=1S/C14H17NO2S2/c16-8-2-1-4-11-6-7-13(19-11)14(17)15-10-12-5-3-9-18-12/h6-7,12,16H,2-3,5,8-10H2,(H,15,17)
InChIKeyBNSWPNQRIXHYSQ-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.11
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-(cyclohexylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075104
5-bromo-N-[[(2S)-thiolan-2-yl]methyl]thiophene-2-carboxamide
CID 97079031
N-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61076001
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80584238
2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate
CID 83204803
5-(4-hydroxybut-1-ynyl)-N-(2-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 61475907
N-[2-(dimethylsulfamoyl)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342113
N-[2-(diethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075989
5-(3-hydroxyprop-1-ynyl)-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 63244465
5-(4-hydroxybut-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 62842092
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63684649
5-(4-hydroxybut-1-ynyl)-N-pentan-2-ylthiophene-2-carboxamide
CID 61074909

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide (CID 80586290) is 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide is O=C(NCC1CCCS1)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is BNSWPNQRIXHYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c16-8-2-1-4-11-6-7-13(19-11)14(17)15-10-12-5-3-9-18-12/h6-7,12,16H,2-3,5,8-10H2,(H,15,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 295.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 80586290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).