3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile

C23H22N4OS2 — CID 2998968

IUPAC3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
SMILESCc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1cccs1
InChIInChI=1S/C23H22N4OS2/c1-16-13-19(17(2)27(16)14-18-7-5-12-29-18)22(28)15-30-23-25-20-8-3-4-9-21(20)26(23)11-6-10-24/h3-5,7-9,12-13H,6,11,14-15H2,1-2H3
InChIKeyWAECGTWOOYRXNL-UHFFFAOYSA-N
MW434.59 g/mol
LogP5.45
Rot. Bonds8

About 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile

3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile (PubChem CID 2998968) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
PubChem CID2998968
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Name3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
SMILESCc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1cccs1
InChIInChI=1S/C23H22N4OS2/c1-16-13-19(17(2)27(16)14-18-7-5-12-29-18)22(28)15-30-23-25-20-8-3-4-9-21(20)26(23)11-6-10-24/h3-5,7-9,12-13H,6,11,14-15H2,1-2H3
InChIKeyWAECGTWOOYRXNL-UHFFFAOYSA-N
XLogP5.45
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile (CID 2998968) is 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile is Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1cccs1.
What is the InChIKey of 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The InChIKey is WAECGTWOOYRXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-16-13-19(17(2)27(16)14-18-7-5-12-29-18)22(28)15-30-23-25-20-8-3-4-9-21(20)26(23)11-6-10-24/h3-5,7-9,12-13H,6,11,14-15H2,1-2H3.
What are the key properties of 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile has a molecular weight of 434.59 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 2998968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).