1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H27N5O3S — CID 2493080

IUPAC1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12
InChIInChI=1S/C23H27N5O3S/c1-5-10-27-21(30)17-8-6-7-9-19(17)28-22(27)24-25-23(28)32-14-20(29)18-13-15(2)26(16(18)3)11-12-31-4/h6-9,13H,5,10-12,14H2,1-4H3
InChIKeyWLPAEWHKEOYPRO-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.49
Rot. Bonds9

About 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2493080) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2493080
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12
InChIInChI=1S/C23H27N5O3S/c1-5-10-27-21(30)17-8-6-7-9-19(17)28-22(27)24-25-23(28)32-14-20(29)18-13-15(2)26(16(18)3)11-12-31-4/h6-9,13H,5,10-12,14H2,1-4H3
InChIKeyWLPAEWHKEOYPRO-UHFFFAOYSA-N
XLogP3.49
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2493080) is 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12.
What is the InChIKey of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WLPAEWHKEOYPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-5-10-27-21(30)17-8-6-7-9-19(17)28-22(27)24-25-23(28)32-14-20(29)18-13-15(2)26(16(18)3)11-12-31-4/h6-9,13H,5,10-12,14H2,1-4H3.
What are the key properties of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 453.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2493080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).