2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile

C28H23N3O3S — CID 1450784

IUPAC2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(SCC(=O)N3c4ccccc4CCc4ccccc43)nc2cc1OC
InChIInChI=1S/C28H23N3O3S/c1-33-25-14-20-13-21(16-29)28(30-22(20)15-26(25)34-2)35-17-27(32)31-23-9-5-3-7-18(23)11-12-19-8-4-6-10-24(19)31/h3-10,13-15H,11-12,17H2,1-2H3
InChIKeyVCDWFMHURXIKLX-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.68
Rot. Bonds5

About 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 1450784) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID1450784
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(SCC(=O)N3c4ccccc4CCc4ccccc43)nc2cc1OC
InChIInChI=1S/C28H23N3O3S/c1-33-25-14-20-13-21(16-29)28(30-22(20)15-26(25)34-2)35-17-27(32)31-23-9-5-3-7-18(23)11-12-19-8-4-6-10-24(19)31/h3-10,13-15H,11-12,17H2,1-2H3
InChIKeyVCDWFMHURXIKLX-UHFFFAOYSA-N
XLogP5.68
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile with MolForge

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Related Compounds

methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23744221
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812559
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1450788
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43812567
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
CID 1450236
7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 1450602
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402
5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171801

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile (CID 1450784) is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2cc(C#N)c(SCC(=O)N3c4ccccc4CCc4ccccc43)nc2cc1OC.
What is the InChIKey of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is VCDWFMHURXIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-33-25-14-20-13-21(16-29)28(30-22(20)15-26(25)34-2)35-17-27(32)31-23-9-5-3-7-18(23)11-12-19-8-4-6-10-24(19)31/h3-10,13-15H,11-12,17H2,1-2H3.
What are the key properties of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 481.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 1450784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).