1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C23H20N4O4S — CID 135616375

IUPAC1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3COC23C(=O)N(C)c2ccccc23)n1
InChIInChI=1S/C23H20N4O4S/c1-14-11-19(28)25-22(24-14)32-13-20(29)27-17-9-5-3-7-15(17)12-31-23(27)16-8-4-6-10-18(16)26(2)21(23)30/h3-11H,12-13H2,1-2H3,(H,24,25,28)
InChIKeyLLGOXPYKPMVLTI-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.56
Rot. Bonds3

About 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 135616375) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID135616375
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3COC23C(=O)N(C)c2ccccc23)n1
InChIInChI=1S/C23H20N4O4S/c1-14-11-19(28)25-22(24-14)32-13-20(29)27-17-9-5-3-7-15(17)12-31-23(27)16-8-4-6-10-18(16)26(2)21(23)30/h3-11H,12-13H2,1-2H3,(H,24,25,28)
InChIKeyLLGOXPYKPMVLTI-UHFFFAOYSA-N
XLogP2.56
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 135616375) is 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is Cc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3COC23C(=O)N(C)c2ccccc23)n1.
What is the InChIKey of 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is LLGOXPYKPMVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-14-11-19(28)25-22(24-14)32-13-20(29)27-17-9-5-3-7-15(17)12-31-23(27)16-8-4-6-10-18(16)26(2)21(23)30/h3-11H,12-13H2,1-2H3,(H,24,25,28).
What are the key properties of 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 448.50 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 135616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).