7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C19H21N3O3S — CID 135858320

IUPAC7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIInChI=1S/C19H21N3O3S/c1-2-4-14-10-18(25)22-19(20-14)26-11-16(23)13-7-8-15-12(9-13)5-3-6-17(24)21-15/h7-10H,2-6,11H2,1H3,(H,21,24)(H,20,22,25)
InChIKeyWVRKQDZPZOUPNW-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.97
Rot. Bonds6

About 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 135858320) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID135858320
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIInChI=1S/C19H21N3O3S/c1-2-4-14-10-18(25)22-19(20-14)26-11-16(23)13-7-8-15-12(9-13)5-3-6-17(24)21-15/h7-10H,2-6,11H2,1H3,(H,21,24)(H,20,22,25)
InChIKeyWVRKQDZPZOUPNW-UHFFFAOYSA-N
XLogP2.97
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

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N-(2,4-dimethylphenyl)-2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]acetamide
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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 135858320) is 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1.
What is the InChIKey of 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WVRKQDZPZOUPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-4-14-10-18(25)22-19(20-14)26-11-16(23)13-7-8-15-12(9-13)5-3-6-17(24)21-15/h7-10H,2-6,11H2,1H3,(H,21,24)(H,20,22,25).
What are the key properties of 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 371.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 135858320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).