4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C16H17N3O2S — CID 135415479

IUPAC4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3CC2C)n1
InChIInChI=1S/C16H17N3O2S/c1-10-7-14(20)18-16(17-10)22-9-15(21)19-11(2)8-12-5-3-4-6-13(12)19/h3-7,11H,8-9H2,1-2H3,(H,17,18,20)
InChIKeyYZPXRPPSSRPSRT-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.15
Rot. Bonds3

About 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135415479) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135415479
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3CC2C)n1
InChIInChI=1S/C16H17N3O2S/c1-10-7-14(20)18-16(17-10)22-9-15(21)19-11(2)8-12-5-3-4-6-13(12)19/h3-7,11H,8-9H2,1-2H3,(H,17,18,20)
InChIKeyYZPXRPPSSRPSRT-UHFFFAOYSA-N
XLogP2.15
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135415479) is 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3CC2C)n1.
What is the InChIKey of 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is YZPXRPPSSRPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-7-14(20)18-16(17-10)22-9-15(21)19-11(2)8-12-5-3-4-6-13(12)19/h3-7,11H,8-9H2,1-2H3,(H,17,18,20).
What are the key properties of 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 315.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135415479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).