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

C29H25N3O3S — CID 158700699

IUPAC2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESCOc1ccc(-c2cccc(C(=O)N3CCc4cc(C(=O)CC5CC5)sc4-c4ccccc43)n2)cn1
InChIInChI=1S/C29H25N3O3S/c1-35-27-12-11-20(17-30-27)22-6-4-7-23(31-22)29(34)32-14-13-19-16-26(25(33)15-18-9-10-18)36-28(19)21-5-2-3-8-24(21)32/h2-8,11-12,16-18H,9-10,13-15H2,1H3
InChIKeyIHMWCQHPIBQDPT-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.07
Rot. Bonds6

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

2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (PubChem CID 158700699) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
PubChem CID158700699
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Name2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESCOc1ccc(-c2cccc(C(=O)N3CCc4cc(C(=O)CC5CC5)sc4-c4ccccc43)n2)cn1
InChIInChI=1S/C29H25N3O3S/c1-35-27-12-11-20(17-30-27)22-6-4-7-23(31-22)29(34)32-14-13-19-16-26(25(33)15-18-9-10-18)36-28(19)21-5-2-3-8-24(21)32/h2-8,11-12,16-18H,9-10,13-15H2,1H3
InChIKeyIHMWCQHPIBQDPT-UHFFFAOYSA-N
XLogP6.07
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247746
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
N-cyclopropyl-6-[6-(5-methyl-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248468
lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide
CID 158146001
N-cyclopropyl-6-(6-piperidin-4-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247745
2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159495194
N-cyclopropyl-6-[6-(3-morpholin-4-ylphenyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247749
6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
CID 167045617
N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248500
6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
CID 167045446
N-cyclopropyl-6-[6-(2-pyridin-2-ylpropan-2-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248484

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The IUPAC name of 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) is 2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is COc1ccc(-c2cccc(C(=O)N3CCc4cc(C(=O)CC5CC5)sc4-c4ccccc43)n2)cn1.
What is the InChIKey of 2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The InChIKey is IHMWCQHPIBQDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-35-27-12-11-20(17-30-27)22-6-4-7-23(31-22)29(34)32-14-13-19-16-26(25(33)15-18-9-10-18)36-28(19)21-5-2-3-8-24(21)32/h2-8,11-12,16-18H,9-10,13-15H2,1H3.
What are the key properties of 2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone has a molecular weight of 495.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is sourced from PubChem (CID 158700699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).