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

C25H21N7O4S — CID 127028485

IUPACmethyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIInChI=1S/C25H21N7O4S/c1-36-25(35)15-3-2-4-16(11-15)29-24(34)19-12-18(5-6-21(19)33)32-13-17(30-31-32)7-9-26-23-22-20(8-10-37-22)27-14-28-23/h2-6,8,10-14,33H,7,9H2,1H3,(H,29,34)(H,26,27,28)
InChIKeyKTBMJHSSOVCUPE-UHFFFAOYSA-N
MW515.56 g/mol
LogP3.67
Rot. Bonds8

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

methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127028485) has the molecular formula C25H21N7O4S and a molecular weight of 515.56 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127028485
Molecular FormulaC25H21N7O4S
Molecular Weight515.56 g/mol
Exact Mass515.14
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIInChI=1S/C25H21N7O4S/c1-36-25(35)15-3-2-4-16(11-15)29-24(34)19-12-18(5-6-21(19)33)32-13-17(30-31-32)7-9-26-23-22-20(8-10-37-22)27-14-28-23/h2-6,8,10-14,33H,7,9H2,1H3,(H,29,34)(H,26,27,28)
InChIKeyKTBMJHSSOVCUPE-UHFFFAOYSA-N
XLogP3.67
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 53.67
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-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate (CID 127028485) is methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is KTBMJHSSOVCUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O4S/c1-36-25(35)15-3-2-4-16(11-15)29-24(34)19-12-18(5-6-21(19)33)32-13-17(30-31-32)7-9-26-23-22-20(8-10-37-22)27-14-28-23/h2-6,8,10-14,33H,7,9H2,1H3,(H,29,34)(H,26,27,28).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 515.56 g/mol, XLogP of 3.67, 8 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-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127028485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).