N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C16H21NO3S — CID 83035237

IUPACN-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2ccc(C#CCCO)s2)CCO1
InChIInChI=1S/C16H21NO3S/c1-16(2)11-12(8-10-20-16)17-15(19)14-7-6-13(21-14)5-3-4-9-18/h6-7,12,18H,4,8-11H2,1-2H3,(H,17,19)
InChIKeyPNCRKKSDYXJQOR-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.17
Rot. Bonds3

About N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 83035237) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID83035237
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2ccc(C#CCCO)s2)CCO1
InChIInChI=1S/C16H21NO3S/c1-16(2)11-12(8-10-20-16)17-15(19)14-7-6-13(21-14)5-3-4-9-18/h6-7,12,18H,4,8-11H2,1-2H3,(H,17,19)
InChIKeyPNCRKKSDYXJQOR-UHFFFAOYSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 83035237) is N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CC1(C)CC(NC(=O)c2ccc(C#CCCO)s2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is PNCRKKSDYXJQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(2)11-12(8-10-20-16)17-15(19)14-7-6-13(21-14)5-3-4-9-18/h6-7,12,18H,4,8-11H2,1-2H3,(H,17,19).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 83035237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).