N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide

C14H14N2O2S — CID 54986814

IUPACN-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1csc(C#CCO)c1)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O2S/c1-16(14(18)13-5-2-6-15-13)9-11-8-12(19-10-11)4-3-7-17/h2,5-6,8,10,15,17H,7,9H2,1H3
InChIKeyMHYCQDVSQSROTP-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.69
Rot. Bonds3

About N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 54986814) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID54986814
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1csc(C#CCO)c1)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O2S/c1-16(14(18)13-5-2-6-15-13)9-11-8-12(19-10-11)4-3-7-17/h2,5-6,8,10,15,17H,7,9H2,1H3
InChIKeyMHYCQDVSQSROTP-UHFFFAOYSA-N
XLogP1.69
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide (CID 54986814) is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide is CN(Cc1csc(C#CCO)c1)C(=O)c1ccc[nH]1.
What is the InChIKey of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is MHYCQDVSQSROTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-16(14(18)13-5-2-6-15-13)9-11-8-12(19-10-11)4-3-7-17/h2,5-6,8,10,15,17H,7,9H2,1H3.
What are the key properties of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide?
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 54986814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).