(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C20H19N5O3S — CID 118095987

About (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 118095987) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 118095987
• Molecular Formula: C20H19N5O3S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.12
• IUPAC Name: (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@@H](C(=O)O)C3
• InChI: InChI=1S/C20H19N5O3S/c1-2-28-15-7-13-11(8-23-25-13)5-14(15)24-18-17-12-4-3-10(20(26)27)6-16(12)29-19(17)22-9-21-18/h5,7-10H,2-4,6H2,1H3,(H,23,25)(H,26,27)(H,21,22,24)/t10-/m1/s1
• InChIKey: CYCPKPXHJZQCQB-SNVBAGLBSA-N
• XLogP: 3.90
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 118095987) is (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@@H](C(=O)O)C3.

What is the InChIKey of (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is CYCPKPXHJZQCQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-2-28-15-7-13-11(8-23-25-13)5-14(15)24-18-17-12-4-3-10(20(26)27)6-16(12)29-19(17)22-9-21-18/h5,7-10H,2-4,6H2,1H3,(H,23,25)(H,26,27)(H,21,22,24)/t10-/m1/s1.

What are the key properties of (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 118095987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).