5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine

C22H19N3S — CID 66964381

IUPAC5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESc1ncc(-c2ccc3c(c2)CNCCC3c2ccc3sccc3c2)cn1
InChIInChI=1S/C22H19N3S/c1-3-20-18(9-15(1)19-12-24-14-25-13-19)11-23-7-5-21(20)16-2-4-22-17(10-16)6-8-26-22/h1-4,6,8-10,12-14,21,23H,5,7,11H2
InChIKeyRZGRLXULTIXZLD-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.98
Rot. Bonds2

About 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine

5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66964381) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66964381
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESc1ncc(-c2ccc3c(c2)CNCCC3c2ccc3sccc3c2)cn1
InChIInChI=1S/C22H19N3S/c1-3-20-18(9-15(1)19-12-24-14-25-13-19)11-23-7-5-21(20)16-2-4-22-17(10-16)6-8-26-22/h1-4,6,8-10,12-14,21,23H,5,7,11H2
InChIKeyRZGRLXULTIXZLD-UHFFFAOYSA-N
XLogP4.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine with MolForge

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Related Compounds

4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68997137
4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 69001253
(4S)-4-(1-benzothiophen-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 129394155
4-(1-benzothiophen-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 68996867
4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 69001296
6-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]pyridazin-3-amine
CID 66964886
3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
CID 68996449
4-(1-benzofuran-5-yl)-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 142757860
4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68999429
(1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 129394351
4-[3-(1-benzothiophen-5-yl)imidazol-4-yl]piperidine
CID 114706284
4-(1-benzothiophen-5-yl)-1H-pyrazole
CID 67417702

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66964381) is 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine is c1ncc(-c2ccc3c(c2)CNCCC3c2ccc3sccc3c2)cn1.
What is the InChIKey of 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is RZGRLXULTIXZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-3-20-18(9-15(1)19-12-24-14-25-13-19)11-23-7-5-21(20)16-2-4-22-17(10-16)6-8-26-22/h1-4,6,8-10,12-14,21,23H,5,7,11H2.
What are the key properties of 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 357.48 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66964381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).