methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate

C24H19N7O4S — CID 127028484

IUPACmethyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIInChI=1S/C24H19N7O4S/c1-35-24(34)14-3-2-4-15(9-14)28-23(33)18-10-17(5-6-20(18)32)31-12-16(29-30-31)11-25-22-21-19(7-8-36-21)26-13-27-22/h2-10,12-13,32H,11H2,1H3,(H,28,33)(H,25,26,27)
InChIKeyNLSGVTSSTDOANM-UHFFFAOYSA-N
MW501.53 g/mol
LogP3.63
Rot. Bonds7

About methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127028484) has the molecular formula C24H19N7O4S and a molecular weight of 501.53 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127028484
Molecular FormulaC24H19N7O4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIInChI=1S/C24H19N7O4S/c1-35-24(34)14-3-2-4-15(9-14)28-23(33)18-10-17(5-6-20(18)32)31-12-16(29-30-31)11-25-22-21-19(7-8-36-21)26-13-27-22/h2-10,12-13,32H,11H2,1H3,(H,28,33)(H,25,26,27)
InChIKeyNLSGVTSSTDOANM-UHFFFAOYSA-N
XLogP3.63
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (CID 127028484) is methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncnc5ccsc45)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is NLSGVTSSTDOANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O4S/c1-35-24(34)14-3-2-4-15(9-14)28-23(33)18-10-17(5-6-20(18)32)31-12-16(29-30-31)11-25-22-21-19(7-8-36-21)26-13-27-22/h2-10,12-13,32H,11H2,1H3,(H,28,33)(H,25,26,27).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 501.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-5-[4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127028484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).