2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C22H20ClN7O3S — CID 155515676

IUPAC2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2S(=O)(=O)CC3)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20ClN7O3S/c1-12-11-28(20-18-15(25-22(24)26-20)8-10-34(18,32)33)16(12)19-27-29-9-7-14(23)17(29)21(31)30(19)13-5-3-2-4-6-13/h2-7,9,12,16H,8,10-11H2,1H3,(H2,24,25,26)/t12-,16-/m0/s1
InChIKeyDPHFLPMHQWTKGY-LRDDRELGSA-N
MW497.97 g/mol
LogP2.04
Rot. Bonds3

About 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155515676) has the molecular formula C22H20ClN7O3S and a molecular weight of 497.97 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID155515676
Molecular FormulaC22H20ClN7O3S
Molecular Weight497.97 g/mol
Exact Mass497.10
IUPAC Name2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2S(=O)(=O)CC3)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20ClN7O3S/c1-12-11-28(20-18-15(25-22(24)26-20)8-10-34(18,32)33)16(12)19-27-29-9-7-14(23)17(29)21(31)30(19)13-5-3-2-4-6-13/h2-7,9,12,16H,8,10-11H2,1H3,(H2,24,25,26)/t12-,16-/m0/s1
InChIKeyDPHFLPMHQWTKGY-LRDDRELGSA-N
XLogP2.04
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 155515676) is 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H]1CN(c2nc(N)nc3c2S(=O)(=O)CC3)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DPHFLPMHQWTKGY-LRDDRELGSA-N. The full InChI is InChI=1S/C22H20ClN7O3S/c1-12-11-28(20-18-15(25-22(24)26-20)8-10-34(18,32)33)16(12)19-27-29-9-7-14(23)17(29)21(31)30(19)13-5-3-2-4-6-13/h2-7,9,12,16H,8,10-11H2,1H3,(H2,24,25,26)/t12-,16-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 497.97 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-(2-amino-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155515676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).