3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole

C13H13NS — CID 123460862

IUPAC3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole
SMILESCCCC#Cc1cc[nH]c1-c1cccs1
InChIInChI=1S/C13H13NS/c1-2-3-4-6-11-8-9-14-13(11)12-7-5-10-15-12/h5,7-10,14H,2-3H2,1H3
InChIKeyHCZHUYDSZCRMMR-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.89
Rot. Bonds2

About 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole

3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole (PubChem CID 123460862) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole.

Molecular Properties

Compound Name3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole
PubChem CID123460862
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole
SMILESCCCC#Cc1cc[nH]c1-c1cccs1
InChIInChI=1S/C13H13NS/c1-2-3-4-6-11-8-9-14-13(11)12-7-5-10-15-12/h5,7-10,14H,2-3H2,1H3
InChIKeyHCZHUYDSZCRMMR-UHFFFAOYSA-N
XLogP3.89
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-propyl-2-thiophen-2-yl-1H-pyrrole
CID 102596824
but-1-yne;2-thiophen-2-ylthiophene
CID 174755152
2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline
CID 56650488
methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
3-methyl-2,5-dithiophen-2-yl-1H-pyrrole
CID 53445362
2,3-dithiophen-2-yl-1H-pyrrole;9H-fluorene
CID 175152597
[3-[4-(methylamino)but-1-ynyl]thiophen-2-yl]methanol
CID 170463735
3-[(E)-but-1-enyl]-2-thiophen-2-yl-1H-indole
CID 102241289
2-pent-1-ynylbenzoic acid
CID 10419975
5-thiophen-2-yl-1H-pyrrole-3-thiol
CID 166153306
3-propyl-2-thiophen-2-ylthiophene
CID 69104145
4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile
CID 10682782

Frequently Asked Questions

What is the IUPAC name of 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole?
The IUPAC name of 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole (CID 123460862) is 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole.
What is the SMILES notation for 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole?
The canonical SMILES for 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole is CCCC#Cc1cc[nH]c1-c1cccs1.
What is the InChIKey of 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole?
The InChIKey is HCZHUYDSZCRMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-2-3-4-6-11-8-9-14-13(11)12-7-5-10-15-12/h5,7-10,14H,2-3H2,1H3.
What are the key properties of 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole?
3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole has a molecular weight of 215.32 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole is sourced from PubChem (CID 123460862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).