2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C19H19N3O3S2 — CID 9426676

IUPAC2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C19H19N3O3S2/c20-13-15-4-1-2-7-18(15)27(24,25)22-10-8-21(9-11-22)19(23)17-12-14-5-3-6-16(14)26-17/h1-2,4,7,12H,3,5-6,8-11H2
InChIKeySOGZPOHUELTLAS-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.26
Rot. Bonds3

About 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9426676) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9426676
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C19H19N3O3S2/c20-13-15-4-1-2-7-18(15)27(24,25)22-10-8-21(9-11-22)19(23)17-12-14-5-3-6-16(14)26-17/h1-2,4,7,12H,3,5-6,8-11H2
InChIKeySOGZPOHUELTLAS-UHFFFAOYSA-N
XLogP2.26
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 9426676) is 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCC3)CC1.
What is the InChIKey of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SOGZPOHUELTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c20-13-15-4-1-2-7-18(15)27(24,25)22-10-8-21(9-11-22)19(23)17-12-14-5-3-6-16(14)26-17/h1-2,4,7,12H,3,5-6,8-11H2.
What are the key properties of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 401.51 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9426676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).