2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

C24H24N4O2S — CID 135952795

IUPAC2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H24N4O2S/c1-16-20(23(30)28-24(27-16)31-15-17-7-3-2-4-8-17)13-22(29)25-12-11-18-14-26-21-10-6-5-9-19(18)21/h2-10,14,26H,11-13,15H2,1H3,(H,25,29)(H,27,28,30)
InChIKeyBZQOJKDUUZJPLP-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.75
Rot. Bonds8

About 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 135952795) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID135952795
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H24N4O2S/c1-16-20(23(30)28-24(27-16)31-15-17-7-3-2-4-8-17)13-22(29)25-12-11-18-14-26-21-10-6-5-9-19(18)21/h2-10,14,26H,11-13,15H2,1H3,(H,25,29)(H,27,28,30)
InChIKeyBZQOJKDUUZJPLP-UHFFFAOYSA-N
XLogP3.75
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 135952795) is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is BZQOJKDUUZJPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-16-20(23(30)28-24(27-16)31-15-17-7-3-2-4-8-17)13-22(29)25-12-11-18-14-26-21-10-6-5-9-19(18)21/h2-10,14,26H,11-13,15H2,1H3,(H,25,29)(H,27,28,30).
What are the key properties of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 135952795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).