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

C16H21NO3S — CID 62759781

IUPACN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
SMILESCN(Cc1cc(C#CCCO)cs1)C(=O)C1CCCOC1
InChIInChI=1S/C16H21NO3S/c1-17(16(19)14-6-4-8-20-11-14)10-15-9-13(12-21-15)5-2-3-7-18/h9,12,14,18H,3-4,6-8,10-11H2,1H3
InChIKeyABLVBUXEALHFES-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.87
Rot. Bonds4

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

N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide (PubChem CID 62759781) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
PubChem CID62759781
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
SMILESCN(Cc1cc(C#CCCO)cs1)C(=O)C1CCCOC1
InChIInChI=1S/C16H21NO3S/c1-17(16(19)14-6-4-8-20-11-14)10-15-9-13(12-21-15)5-2-3-7-18/h9,12,14,18H,3-4,6-8,10-11H2,1H3
InChIKeyABLVBUXEALHFES-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
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-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide (CID 62759781) is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide is CN(Cc1cc(C#CCCO)cs1)C(=O)C1CCCOC1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
The InChIKey is ABLVBUXEALHFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-17(16(19)14-6-4-8-20-11-14)10-15-9-13(12-21-15)5-2-3-7-18/h9,12,14,18H,3-4,6-8,10-11H2,1H3.
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide is sourced from PubChem (CID 62759781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).