4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

C20H18N4O3S2 — CID 11069944

IUPAC4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C20H18N4O3S2/c25-19-13-24(29(26,27)20-10-14-3-1-2-4-18(14)28-20)8-7-23(19)12-16-9-15-11-21-6-5-17(15)22-16/h1-6,9-11,22H,7-8,12-13H2
InChIKeyDBMCFCZDENQJRR-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.81
Rot. Bonds4

About 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 11069944) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
PubChem CID11069944
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C20H18N4O3S2/c25-19-13-24(29(26,27)20-10-14-3-1-2-4-18(14)28-20)8-7-23(19)12-16-9-15-11-21-6-5-17(15)22-16/h1-6,9-11,22H,7-8,12-13H2
InChIKeyDBMCFCZDENQJRR-UHFFFAOYSA-N
XLogP2.81
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (CID 11069944) is 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is O=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2cnccc2[nH]1.
What is the InChIKey of 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is DBMCFCZDENQJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c25-19-13-24(29(26,27)20-10-14-3-1-2-4-18(14)28-20)8-7-23(19)12-16-9-15-11-21-6-5-17(15)22-16/h1-6,9-11,22H,7-8,12-13H2.
What are the key properties of 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 426.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylsulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 11069944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).