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

C18H15N5O2S — CID 118096029

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

(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 118096029) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is (7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 118096029
• Molecular Formula: C18H15N5O2S
• Molecular Weight: 365.42 g/mol
• Exact Mass: 365.09
• IUPAC Name: (7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
• InChI: InChI=1S/C18H15N5O2S/c24-18(25)9-1-3-12-14(6-9)26-17-15(12)16(19-8-20-17)22-11-2-4-13-10(5-11)7-21-23-13/h2,4-5,7-9H,1,3,6H2,(H,21,23)(H,24,25)(H,19,20,22)/t9-/m1/s1
• InChIKey: NVAAMKSAEQEWAH-SECBINFHSA-N
• XLogP: 3.50
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.42
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 118096029) is (7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for (7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.

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

The InChIKey is NVAAMKSAEQEWAH-SECBINFHSA-N. The full InChI is InChI=1S/C18H15N5O2S/c24-18(25)9-1-3-12-14(6-9)26-17-15(12)16(19-8-20-17)22-11-2-4-13-10(5-11)7-21-23-13/h2,4-5,7-9H,1,3,6H2,(H,21,23)(H,24,25)(H,19,20,22)/t9-/m1/s1.

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

(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 365.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 118096029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).