6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde

C23H18N4O2S — CID 167045617

IUPAC6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
SMILESCn1nccc1-c1cccc(C(=O)N2CCc3cc(C=O)sc3-c3ccccc32)n1
InChIInChI=1S/C23H18N4O2S/c1-26-21(9-11-24-26)18-6-4-7-19(25-18)23(29)27-12-10-15-13-16(14-28)30-22(15)17-5-2-3-8-20(17)27/h2-9,11,13-14H,10,12H2,1H3
InChIKeyKTVNLWMKGCNEGE-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.23
Rot. Bonds3

About 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde

6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde (PubChem CID 167045617) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde.

Molecular Properties

Compound Name6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
PubChem CID167045617
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
SMILESCn1nccc1-c1cccc(C(=O)N2CCc3cc(C=O)sc3-c3ccccc32)n1
InChIInChI=1S/C23H18N4O2S/c1-26-21(9-11-24-26)18-6-4-7-19(25-18)23(29)27-12-10-15-13-16(14-28)30-22(15)17-5-2-3-8-20(17)27/h2-9,11,13-14H,10,12H2,1H3
InChIKeyKTVNLWMKGCNEGE-UHFFFAOYSA-N
XLogP4.23
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
CID 167045446
6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
CID 167045447
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
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-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]methanone
CID 167045589
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
N-cyclopropyl-6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247746
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
6-[6-(1-benzofuran-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247917
N-cyclopropyl-6-[6-(3-morpholin-4-ylphenyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247749
N-[6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]formamide
CID 142511965

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?
The IUPAC name of 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde (CID 167045617) is 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde.
What is the SMILES notation for 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?
The canonical SMILES for 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde is Cn1nccc1-c1cccc(C(=O)N2CCc3cc(C=O)sc3-c3ccccc32)n1.
What is the InChIKey of 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?
The InChIKey is KTVNLWMKGCNEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-26-21(9-11-24-26)18-6-4-7-19(25-18)23(29)27-12-10-15-13-16(14-28)30-22(15)17-5-2-3-8-20(17)27/h2-9,11,13-14H,10,12H2,1H3.
What are the key properties of 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?
6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde has a molecular weight of 414.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde is sourced from PubChem (CID 167045617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).