1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone

C20H18N4OS — CID 57477309

IUPAC1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C20H18N4OS/c25-20(18-13-14-3-1-2-4-17(14)26-18)24-11-9-23(10-12-24)16-6-8-22-19-15(16)5-7-21-19/h1-8,13H,9-12H2,(H,21,22)
InChIKeySADJLIPCJLODSM-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.74
Rot. Bonds2

About 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone

1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone (PubChem CID 57477309) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone
PubChem CID57477309
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C20H18N4OS/c25-20(18-13-14-3-1-2-4-17(14)26-18)24-11-9-23(10-12-24)16-6-8-22-19-15(16)5-7-21-19/h1-8,13H,9-12H2,(H,21,22)
InChIKeySADJLIPCJLODSM-UHFFFAOYSA-N
XLogP3.74
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone (CID 57477309) is 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCN(c2ccnc3[nH]ccc23)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?
The InChIKey is SADJLIPCJLODSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-20(18-13-14-3-1-2-4-17(14)26-18)24-11-9-23(10-12-24)16-6-8-22-19-15(16)5-7-21-19/h1-8,13H,9-12H2,(H,21,22).
What are the key properties of 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?
1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone has a molecular weight of 362.46 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 57477309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).