4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

C29H34N2OS — CID 12020269

IUPAC4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCC=C(c2cccc3ccsc23)CC1)c1ccccn1
InChIInChI=1S/C29H34N2OS/c32-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)15-20-31-18-7-11-22(14-19-31)25-12-6-10-24-16-21-33-29(24)25/h4-6,10-13,16-17,21,23,26H,1-3,7-9,14-15,18-20H2
InChIKeyIHDZAOWRHZOWAQ-UHFFFAOYSA-N
MW458.67 g/mol
LogP7.10
Rot. Bonds7

About 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (PubChem CID 12020269) has the molecular formula C29H34N2OS and a molecular weight of 458.67 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
PubChem CID12020269
Molecular FormulaC29H34N2OS
Molecular Weight458.67 g/mol
Exact Mass458.24
IUPAC Name4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCC=C(c2cccc3ccsc23)CC1)c1ccccn1
InChIInChI=1S/C29H34N2OS/c32-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)15-20-31-18-7-11-22(14-19-31)25-12-6-10-24-16-21-33-29(24)25/h4-6,10-13,16-17,21,23,26H,1-3,7-9,14-15,18-20H2
InChIKeyIHDZAOWRHZOWAQ-UHFFFAOYSA-N
XLogP7.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (CID 12020269) is 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is O=C(C1CCCCC1)C(CCN1CCC=C(c2cccc3ccsc23)CC1)c1ccccn1.
What is the InChIKey of 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The InChIKey is IHDZAOWRHZOWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2OS/c32-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)15-20-31-18-7-11-22(14-19-31)25-12-6-10-24-16-21-33-29(24)25/h4-6,10-13,16-17,21,23,26H,1-3,7-9,14-15,18-20H2.
What are the key properties of 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one has a molecular weight of 458.67 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 12020269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).