1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one

C25H27ClN2OS — CID 58074027

IUPAC1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C25H27ClN2OS/c26-23-11-10-19-12-14-27-15-13-22(19)25(23)28-17-18-6-8-20(9-7-18)24(29)5-1-3-21-4-2-16-30-21/h2,4,6-11,16,27-28H,1,3,5,12-15,17H2
InChIKeyRIJMSYAMZYFUCL-UHFFFAOYSA-N
MW439.02 g/mol
LogP5.91
Rot. Bonds8

About 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one (PubChem CID 58074027) has the molecular formula C25H27ClN2OS and a molecular weight of 439.02 g/mol. Its IUPAC name is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one
PubChem CID58074027
Molecular FormulaC25H27ClN2OS
Molecular Weight439.02 g/mol
Exact Mass438.15
IUPAC Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C25H27ClN2OS/c26-23-11-10-19-12-14-27-15-13-22(19)25(23)28-17-18-6-8-20(9-7-18)24(29)5-1-3-21-4-2-16-30-21/h2,4,6-11,16,27-28H,1,3,5,12-15,17H2
InChIKeyRIJMSYAMZYFUCL-UHFFFAOYSA-N
XLogP5.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one (CID 58074027) is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is RIJMSYAMZYFUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2OS/c26-23-11-10-19-12-14-27-15-13-22(19)25(23)28-17-18-6-8-20(9-7-18)24(29)5-1-3-21-4-2-16-30-21/h2,4,6-11,16,27-28H,1,3,5,12-15,17H2.
What are the key properties of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one?
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 439.02 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 58074027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).