ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate

C25H27N7O3S — CID 118096054

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

ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate (PubChem CID 118096054) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
• PubChem CID: 118096054
• Molecular Formula: C25H27N7O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.19
• IUPAC Name: ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1
• InChI: InChI=1S/C25H27N7O3S/c1-2-35-25(34)32-9-7-31(8-10-32)24(33)15-3-5-18-20(12-15)36-23-21(18)22(26-14-27-23)29-17-4-6-19-16(11-17)13-28-30-19/h4,6,11,13-15H,2-3,5,7-10,12H2,1H3,(H,28,30)(H,26,27,29)/t15-/m0/s1
• InChIKey: QEZZLLAOZHZLFV-HNNXBMFYSA-N
• XLogP: 3.72
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate (CID 118096054) is ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1.

What is the InChIKey of ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate?

The InChIKey is QEZZLLAOZHZLFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-2-35-25(34)32-9-7-31(8-10-32)24(33)15-3-5-18-20(12-15)36-23-21(18)22(26-14-27-23)29-17-4-6-19-16(11-17)13-28-30-19/h4,6,11,13-15H,2-3,5,7-10,12H2,1H3,(H,28,30)(H,26,27,29)/t15-/m0/s1.

What are the key properties of ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate?

ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118096054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).