1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide

C18H26BrNOS — CID 3046053

IUPAC1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide
SMILESBr.CCCN(CCC)CCCC(=O)c1csc2ccccc12
InChIInChI=1S/C18H25NOS.BrH/c1-3-11-19(12-4-2)13-7-9-17(20)16-14-21-18-10-6-5-8-15(16)18;/h5-6,8,10,14H,3-4,7,9,11-13H2,1-2H3;1H
InChIKeyCBGQSGAJESOAHJ-UHFFFAOYSA-N
MW384.38 g/mol
LogP5.56
Rot. Bonds9

About 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide

1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide (PubChem CID 3046053) has the molecular formula C18H26BrNOS and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide
PubChem CID3046053
Molecular FormulaC18H26BrNOS
Molecular Weight384.38 g/mol
Exact Mass383.09
IUPAC Name1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide
SMILESBr.CCCN(CCC)CCCC(=O)c1csc2ccccc12
InChIInChI=1S/C18H25NOS.BrH/c1-3-11-19(12-4-2)13-7-9-17(20)16-14-21-18-10-6-5-8-15(16)18;/h5-6,8,10,14H,3-4,7,9,11-13H2,1-2H3;1H
InChIKeyCBGQSGAJESOAHJ-UHFFFAOYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide (CID 3046053) is 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide is Br.CCCN(CCC)CCCC(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide?
The InChIKey is CBGQSGAJESOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS.BrH/c1-3-11-19(12-4-2)13-7-9-17(20)16-14-21-18-10-6-5-8-15(16)18;/h5-6,8,10,14H,3-4,7,9,11-13H2,1-2H3;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide?
1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide has a molecular weight of 384.38 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-4-(dipropylamino)butan-1-one;hydrobromide is sourced from PubChem (CID 3046053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).