2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

C17H17N3OS — CID 157017465

IUPAC2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCc3ccccc3C2)nc2ccsc12
InChIInChI=1S/C17H17N3OS/c21-17-16-14(7-9-22-16)18-15(19-17)11-20-8-3-6-12-4-1-2-5-13(12)10-20/h1-2,4-5,7,9H,3,6,8,10-11H2,(H,18,19,21)
InChIKeyALCLIMAUSPQCMB-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.93
Rot. Bonds2

About 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 157017465) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID157017465
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCc3ccccc3C2)nc2ccsc12
InChIInChI=1S/C17H17N3OS/c21-17-16-14(7-9-22-16)18-15(19-17)11-20-8-3-6-12-4-1-2-5-13(12)10-20/h1-2,4-5,7,9H,3,6,8,10-11H2,(H,18,19,21)
InChIKeyALCLIMAUSPQCMB-UHFFFAOYSA-N
XLogP2.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916989
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477
2-[[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136662336
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136997126
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137175374
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625070
2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137048523
2-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 167890460

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 157017465) is 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCc3ccccc3C2)nc2ccsc12.
What is the InChIKey of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ALCLIMAUSPQCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c21-17-16-14(7-9-22-16)18-15(19-17)11-20-8-3-6-12-4-1-2-5-13(12)10-20/h1-2,4-5,7,9H,3,6,8,10-11H2,(H,18,19,21).
What are the key properties of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 311.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 157017465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).