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

C16H21NO2S2 — CID 81453270

IUPACN-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide
SMILESCN(Cc1csc(C#CCCO)c1)C(=O)C1(C)CCCS1
InChIInChI=1S/C16H21NO2S2/c1-16(7-5-9-21-16)15(19)17(2)11-13-10-14(20-12-13)6-3-4-8-18/h10,12,18H,4-5,7-9,11H2,1-2H3
InChIKeyNDKHCLIXEKWADT-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.73
Rot. Bonds4

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

N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide (PubChem CID 81453270) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide
PubChem CID81453270
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide
SMILESCN(Cc1csc(C#CCCO)c1)C(=O)C1(C)CCCS1
InChIInChI=1S/C16H21NO2S2/c1-16(7-5-9-21-16)15(19)17(2)11-13-10-14(20-12-13)6-3-4-8-18/h10,12,18H,4-5,7-9,11H2,1-2H3
InChIKeyNDKHCLIXEKWADT-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
CID 79162956
2-cyclopropyl-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylacetamide
CID 55032158
3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 116658760
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986526
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
CID 54986815
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N,2,2-trimethylcyclopentane-1-carboxamide
CID 107181324
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,2,2-trimethylcyclopentane-1-carboxamide
CID 107181410
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 107458064
N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide
CID 81456685
5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 107963911
3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 55108146
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986619

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide?
The IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide (CID 81453270) is N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide.
What is the SMILES notation for N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide?
The canonical SMILES for N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide is CN(Cc1csc(C#CCCO)c1)C(=O)C1(C)CCCS1.
What is the InChIKey of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide?
The InChIKey is NDKHCLIXEKWADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-16(7-5-9-21-16)15(19)17(2)11-13-10-14(20-12-13)6-3-4-8-18/h10,12,18H,4-5,7-9,11H2,1-2H3.
What are the key properties of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide?
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide has a molecular weight of 323.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide is sourced from PubChem (CID 81453270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).