(7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C21H21N5O3S — CID 90317290

About (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 90317290) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 90317290
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CC[C@]1(C(=O)O)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
• InChI: InChI=1S/C21H21N5O3S/c1-3-21(20(27)28)5-4-12-16(8-21)30-19-17(12)18(22-10-23-19)25-14-6-11-9-24-26-13(11)7-15(14)29-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,24,26)(H,27,28)(H,22,23,25)/t21-/m0/s1
• InChIKey: WAWWNXURROATHM-NRFANRHFSA-N
• XLogP: 4.29
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 90317290) is (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CC[C@]1(C(=O)O)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1.

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

The InChIKey is WAWWNXURROATHM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-21(20(27)28)5-4-12-16(8-21)30-19-17(12)18(22-10-23-19)25-14-6-11-9-24-26-13(11)7-15(14)29-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,24,26)(H,27,28)(H,22,23,25)/t21-/m0/s1.

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

(7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 423.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90317290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).