diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate

C31H26FN5O4S — CID 59380502

IUPACdiethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2c(c1)sc1ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C31H26FN5O4S/c1-3-40-30(38)26(31(39)41-4-2)19-8-10-23-25(14-19)42-29-27(23)28(33-17-34-29)36-22-9-11-24-20(13-22)15-35-37(24)16-18-6-5-7-21(32)12-18/h5-15,17,26H,3-4,16H2,1-2H3,(H,33,34,36)
InChIKeyKHYPSFNVZABWEQ-UHFFFAOYSA-N
MW583.65 g/mol
LogP6.34
Rot. Bonds9

About diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate

diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate (PubChem CID 59380502) has the molecular formula C31H26FN5O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate
PubChem CID59380502
Molecular FormulaC31H26FN5O4S
Molecular Weight583.65 g/mol
Exact Mass583.17
IUPAC Namediethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2c(c1)sc1ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C31H26FN5O4S/c1-3-40-30(38)26(31(39)41-4-2)19-8-10-23-25(14-19)42-29-27(23)28(33-17-34-29)36-22-9-11-24-20(13-22)15-35-37(24)16-18-6-5-7-21(32)12-18/h5-15,17,26H,3-4,16H2,1-2H3,(H,33,34,36)
InChIKeyKHYPSFNVZABWEQ-UHFFFAOYSA-N
XLogP6.34
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate?
The IUPAC name of diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate (CID 59380502) is diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc2c(c1)sc1ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate?
The InChIKey is KHYPSFNVZABWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4S/c1-3-40-30(38)26(31(39)41-4-2)19-8-10-23-25(14-19)42-29-27(23)28(33-17-34-29)36-22-9-11-24-20(13-22)15-35-37(24)16-18-6-5-7-21(32)12-18/h5-15,17,26H,3-4,16H2,1-2H3,(H,33,34,36).
What are the key properties of diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate?
diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate has a molecular weight of 583.65 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate is sourced from PubChem (CID 59380502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).