ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C20H18BrN5O2S — CID 118104319

IUPACethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4Br)c23)C1
InChIInChI=1S/C20H18BrN5O2S/c1-2-28-20(27)10-3-4-12-16(6-10)29-19-17(12)18(22-9-23-19)25-15-5-11-8-24-26-14(11)7-13(15)21/h5,7-10H,2-4,6H2,1H3,(H,24,26)(H,22,23,25)/t10-/m0/s1
InChIKeyIJQNZJLFKKYYCD-JTQLQIEISA-N
MW472.37 g/mol
LogP4.74
Rot. Bonds4

About ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 118104319) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID118104319
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Nameethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4Br)c23)C1
InChIInChI=1S/C20H18BrN5O2S/c1-2-28-20(27)10-3-4-12-16(6-10)29-19-17(12)18(22-9-23-19)25-15-5-11-8-24-26-14(11)7-13(15)21/h5,7-10H,2-4,6H2,1H3,(H,24,26)(H,22,23,25)/t10-/m0/s1
InChIKeyIJQNZJLFKKYYCD-JTQLQIEISA-N
XLogP4.74
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 118104319) is ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4Br)c23)C1.
What is the InChIKey of ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is IJQNZJLFKKYYCD-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c1-2-28-20(27)10-3-4-12-16(6-10)29-19-17(12)18(22-9-23-19)25-15-5-11-8-24-26-14(11)7-13(15)21/h5,7-10H,2-4,6H2,1H3,(H,24,26)(H,22,23,25)/t10-/m0/s1.
What are the key properties of ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 472.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 118104319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).