(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone

C27H27N3OS — CID 178079811

IUPAC(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone
SMILESCCC1CN(C(=O)c2cncc3sccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3OS/c1-2-22-19-29(27(31)24-17-28-18-25-23(24)13-16-32-25)14-15-30(22)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,16-18,22,26H,2,14-15,19H2,1H3
InChIKeyHSUFSYRPUPEBAG-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.62
Rot. Bonds5

About (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone

(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone (PubChem CID 178079811) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone.

Molecular Properties

Compound Name(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone
PubChem CID178079811
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone
SMILESCCC1CN(C(=O)c2cncc3sccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3OS/c1-2-22-19-29(27(31)24-17-28-18-25-23(24)13-16-32-25)14-15-30(22)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,16-18,22,26H,2,14-15,19H2,1H3
InChIKeyHSUFSYRPUPEBAG-UHFFFAOYSA-N
XLogP5.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone?
The IUPAC name of (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone (CID 178079811) is (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone.
What is the SMILES notation for (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone?
The canonical SMILES for (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone is CCC1CN(C(=O)c2cncc3sccc23)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone?
The InChIKey is HSUFSYRPUPEBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-2-22-19-29(27(31)24-17-28-18-25-23(24)13-16-32-25)14-15-30(22)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,16-18,22,26H,2,14-15,19H2,1H3.
What are the key properties of (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone?
(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone has a molecular weight of 441.60 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone is sourced from PubChem (CID 178079811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).