4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine

C16H15N3S — CID 157019262

IUPAC4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)CCN(c1ncnc3sccc13)CC2
InChIInChI=1S/C16H15N3S/c1-2-4-13-6-9-19(8-5-12(13)3-1)15-14-7-10-20-16(14)18-11-17-15/h1-4,7,10-11H,5-6,8-9H2
InChIKeyBXPYPHJEFIGWLJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.30
Rot. Bonds1

About 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine

4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine (PubChem CID 157019262) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
PubChem CID157019262
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)CCN(c1ncnc3sccc13)CC2
InChIInChI=1S/C16H15N3S/c1-2-4-13-6-9-19(8-5-12(13)3-1)15-14-7-10-20-16(14)18-11-17-15/h1-4,7,10-11H,5-6,8-9H2
InChIKeyBXPYPHJEFIGWLJ-UHFFFAOYSA-N
XLogP3.30
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-thieno[2,3-d]pyrimidin-4-ylmorpholine
CID 2457329
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
4-(4-pyrrol-1-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 56822117
4-[4-(2-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 4811206
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 155942506
4-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)thieno[2,3-d]pyrimidine
CID 167862191
4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 9108134
(1R)-1-phenyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanol
CID 95318735
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 163343513
N-(2-thieno[2,3-d]pyrimidin-4-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47059562
4-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 50909782

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine (CID 157019262) is 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine is c1ccc2c(c1)CCN(c1ncnc3sccc13)CC2.
What is the InChIKey of 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine?
The InChIKey is BXPYPHJEFIGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-2-4-13-6-9-19(8-5-12(13)3-1)15-14-7-10-20-16(14)18-11-17-15/h1-4,7,10-11H,5-6,8-9H2.
What are the key properties of 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine?
4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine has a molecular weight of 281.38 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 157019262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).