2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

C31H29N3O3S — CID 159495194

IUPAC2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc3ccc(N4CCOCC4)nc3c1)CC2
InChIInChI=1S/C31H29N3O3S/c35-27(17-20-5-6-20)28-19-22-11-12-34(26-4-2-1-3-24(26)30(22)38-28)31(36)23-8-7-21-9-10-29(32-25(21)18-23)33-13-15-37-16-14-33/h1-4,7-10,18-20H,5-6,11-17H2
InChIKeyLYRQFUILSHYABH-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.99
Rot. Bonds5

About 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (PubChem CID 159495194) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
PubChem CID159495194
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc3ccc(N4CCOCC4)nc3c1)CC2
InChIInChI=1S/C31H29N3O3S/c35-27(17-20-5-6-20)28-19-22-11-12-34(26-4-2-1-3-24(26)30(22)38-28)31(36)23-8-7-21-9-10-29(32-25(21)18-23)33-13-15-37-16-14-33/h1-4,7-10,18-20H,5-6,11-17H2
InChIKeyLYRQFUILSHYABH-UHFFFAOYSA-N
XLogP5.99
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 153111127
2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 147943313
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]methanone
CID 167045589
1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen
CID 159394084
2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 158700699
1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone
CID 157121848
N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide
CID 161188397
N-cyclopropyl-6-[6-(3-morpholin-4-ylphenyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247749
N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248798
N-cyclopropyl-6-[6-[(3S)-3-ethylmorpholin-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249601
6-[6-(3-aminopyrrolidin-1-yl)pyridine-2-carbonyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247976
3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one
CID 158744576

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (CID 159495194) is 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is O=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc3ccc(N4CCOCC4)nc3c1)CC2.
What is the InChIKey of 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The InChIKey is LYRQFUILSHYABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c35-27(17-20-5-6-20)28-19-22-11-12-34(26-4-2-1-3-24(26)30(22)38-28)31(36)23-8-7-21-9-10-29(32-25(21)18-23)33-13-15-37-16-14-33/h1-4,7-10,18-20H,5-6,11-17H2.
What are the key properties of 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone has a molecular weight of 523.66 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is sourced from PubChem (CID 159495194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).