3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one

C25H32ClN3O2S — CID 54577598

IUPAC3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one
SMILESCC1=C(OCCCCCN2CCCN(c3ccnc4cc(Cl)ccc34)CC2)C(C)SC1=O
InChIInChI=1S/C25H32ClN3O2S/c1-18-24(19(2)32-25(18)30)31-16-5-3-4-11-28-12-6-13-29(15-14-28)23-9-10-27-22-17-20(26)7-8-21(22)23/h7-10,17,19H,3-6,11-16H2,1-2H3
InChIKeyVSXYCZPIJWBAGU-UHFFFAOYSA-N
MW474.07 g/mol
LogP5.52
Rot. Bonds8

About 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one

3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one (PubChem CID 54577598) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 g/mol. Its IUPAC name is 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one.

Molecular Properties

Compound Name3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one
PubChem CID54577598
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
IUPAC Name3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one
SMILESCC1=C(OCCCCCN2CCCN(c3ccnc4cc(Cl)ccc34)CC2)C(C)SC1=O
InChIInChI=1S/C25H32ClN3O2S/c1-18-24(19(2)32-25(18)30)31-16-5-3-4-11-28-12-6-13-29(15-14-28)23-9-10-27-22-17-20(26)7-8-21(22)23/h7-10,17,19H,3-6,11-16H2,1-2H3
InChIKeyVSXYCZPIJWBAGU-UHFFFAOYSA-N
XLogP5.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.07
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one?
The IUPAC name of 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one (CID 54577598) is 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one.
What is the SMILES notation for 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one?
The canonical SMILES for 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one is CC1=C(OCCCCCN2CCCN(c3ccnc4cc(Cl)ccc34)CC2)C(C)SC1=O.
What is the InChIKey of 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one?
The InChIKey is VSXYCZPIJWBAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2S/c1-18-24(19(2)32-25(18)30)31-16-5-3-4-11-28-12-6-13-29(15-14-28)23-9-10-27-22-17-20(26)7-8-21(22)23/h7-10,17,19H,3-6,11-16H2,1-2H3.
What are the key properties of 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one?
3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one has a molecular weight of 474.07 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one is sourced from PubChem (CID 54577598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).