2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

C28H28N2O3S — CID 153111127

IUPAC2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(C3CCOCC3)n1)CC2
InChIInChI=1S/C28H28N2O3S/c31-25(16-18-8-9-18)26-17-20-10-13-30(24-7-2-1-4-21(24)27(20)34-26)28(32)23-6-3-5-22(29-23)19-11-14-33-15-12-19/h1-7,17-19H,8-16H2
InChIKeyVSYHUECRAXBKNX-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.89
Rot. Bonds5

About 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (PubChem CID 153111127) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
PubChem CID153111127
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(C3CCOCC3)n1)CC2
InChIInChI=1S/C28H28N2O3S/c31-25(16-18-8-9-18)26-17-20-10-13-30(24-7-2-1-4-21(24)27(20)34-26)28(32)23-6-3-5-22(29-23)19-11-14-33-15-12-19/h1-7,17-19H,8-16H2
InChIKeyVSYHUECRAXBKNX-UHFFFAOYSA-N
XLogP5.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (CID 153111127) is 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is O=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(C3CCOCC3)n1)CC2.
What is the InChIKey of 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The InChIKey is VSYHUECRAXBKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c31-25(16-18-8-9-18)26-17-20-10-13-30(24-7-2-1-4-21(24)27(20)34-26)28(32)23-6-3-5-22(29-23)19-11-14-33-15-12-19/h1-7,17-19H,8-16H2.
What are the key properties of 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone has a molecular weight of 472.61 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is sourced from PubChem (CID 153111127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).