1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole

C30H22N2S4 — CID 139190557

IUPAC1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole
SMILESC#CCn1c(-c2cccs2)ccc1-c1cccs1.C#CCn1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/2C15H11NS2/c2*1-2-9-16-12(14-5-3-10-17-14)7-8-13(16)15-6-4-11-18-15/h2*1,3-8,10-11H,9H2
InChIKeyBCJHNTHCPHQXFY-UHFFFAOYSA-N
MW538.79 g/mol
LogP9.16
Rot. Bonds6

About 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole

1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole (PubChem CID 139190557) has the molecular formula C30H22N2S4 and a molecular weight of 538.79 g/mol. Its IUPAC name is 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole
PubChem CID139190557
Molecular FormulaC30H22N2S4
Molecular Weight538.79 g/mol
Exact Mass538.07
IUPAC Name1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole
SMILESC#CCn1c(-c2cccs2)ccc1-c1cccs1.C#CCn1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/2C15H11NS2/c2*1-2-9-16-12(14-5-3-10-17-14)7-8-13(16)15-6-4-11-18-15/h2*1,3-8,10-11H,9H2
InChIKeyBCJHNTHCPHQXFY-UHFFFAOYSA-N
XLogP9.16
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

but-1-yne;2-thiophen-2-ylthiophene
CID 174755152
3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid
CID 68763160
3-acetyl-1-propyl-6-thiophen-2-ylpyridin-2-one
CID 82516774
2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile
CID 82516724
2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile
CID 121213741
3-(hydroxymethyl)-1-pentyl-6-thiophen-2-ylpyridin-2-one
CID 82516662
1-(2-methylpropyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
CID 82516710
1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole
CID 101416590
1-(2-amino-2-oxoethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid
CID 82099867
3-(ethylaminomethyl)-1-(2-methoxyethyl)-6-thiophen-2-ylpyridin-2-one
CID 82516590
1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
CID 94751210
dithiophen-2-ylmethanone;2-thiophen-2-ylthiophene
CID 161486915

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole (CID 139190557) is 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole is C#CCn1c(-c2cccs2)ccc1-c1cccs1.C#CCn1c(-c2cccs2)ccc1-c1cccs1.
What is the InChIKey of 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole?
The InChIKey is BCJHNTHCPHQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11NS2/c2*1-2-9-16-12(14-5-3-10-17-14)7-8-13(16)15-6-4-11-18-15/h2*1,3-8,10-11H,9H2.
What are the key properties of 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole?
1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole has a molecular weight of 538.79 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 139190557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).