1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one

C24H24N4OS — CID 45028192

IUPAC1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCN1CCCN(c2cnc3ccccc3n2)CC1)c1csc2ccccc12
InChIInChI=1S/C24H24N4OS/c29-22(19-17-30-23-9-4-1-6-18(19)23)10-13-27-11-5-12-28(15-14-27)24-16-25-20-7-2-3-8-21(20)26-24/h1-4,6-9,16-17H,5,10-15H2
InChIKeyPLUYBLULVPKJTP-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.63
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one

1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 45028192) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID45028192
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCN1CCCN(c2cnc3ccccc3n2)CC1)c1csc2ccccc12
InChIInChI=1S/C24H24N4OS/c29-22(19-17-30-23-9-4-1-6-18(19)23)10-13-27-11-5-12-28(15-14-27)24-16-25-20-7-2-3-8-21(20)26-24/h1-4,6-9,16-17H,5,10-15H2
InChIKeyPLUYBLULVPKJTP-UHFFFAOYSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one (CID 45028192) is 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one is O=C(CCN1CCCN(c2cnc3ccccc3n2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is PLUYBLULVPKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-22(19-17-30-23-9-4-1-6-18(19)23)10-13-27-11-5-12-28(15-14-27)24-16-25-20-7-2-3-8-21(20)26-24/h1-4,6-9,16-17H,5,10-15H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one?
1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 416.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 45028192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).