[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate

C25H22N6O2S — CID 121408426

About [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate (PubChem CID 121408426) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate
• PubChem CID: 121408426
• Molecular Formula: C25H22N6O2S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.15
• IUPAC Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate
• SMILES: Cc1ccccc1NC(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
• InChI: InChI=1S/C25H22N6O2S/c1-14-4-2-3-5-19(14)30-25(32)33-17-7-8-18-21(11-17)34-24-22(18)23(26-13-27-24)29-16-6-9-20-15(10-16)12-28-31-20/h2-6,9-10,12-13,17H,7-8,11H2,1H3,(H,28,31)(H,30,32)(H,26,27,29)
• InChIKey: ZQXKJWUCDWODOS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate?

The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate (CID 121408426) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate.

What is the SMILES notation for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate?

The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate is Cc1ccccc1NC(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.

What is the InChIKey of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate?

The InChIKey is ZQXKJWUCDWODOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-14-4-2-3-5-19(14)30-25(32)33-17-7-8-18-21(11-17)34-24-22(18)23(26-13-27-24)29-16-6-9-20-15(10-16)12-28-31-20/h2-6,9-10,12-13,17H,7-8,11H2,1H3,(H,28,31)(H,30,32)(H,26,27,29).

What are the key properties of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate?

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate has a molecular weight of 470.56 g/mol, XLogP of 5.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate is sourced from PubChem (CID 121408426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).