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

C24H25N7O3S — CID 118096123

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

methyl 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 118096123) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is methyl 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: methyl 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: 118096123
• Molecular Formula: C24H25N7O3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.17
• IUPAC Name: methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1
• InChI: InChI=1S/C24H25N7O3S/c1-34-24(33)31-8-6-30(7-9-31)23(32)14-2-4-17-19(11-14)35-22-20(17)21(25-13-26-22)28-16-3-5-18-15(10-16)12-27-29-18/h3,5,10,12-14H,2,4,6-9,11H2,1H3,(H,27,29)(H,25,26,28)/t14-/m0/s1
• InChIKey: UAYDNIHLEJNZJG-AWEZNQCLSA-N
• XLogP: 3.33
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate (CID 118096123) is methyl 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 methyl 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 methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1.

What is the InChIKey of methyl 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 UAYDNIHLEJNZJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-34-24(33)31-8-6-30(7-9-31)23(32)14-2-4-17-19(11-14)35-22-20(17)21(25-13-26-22)28-16-3-5-18-15(10-16)12-27-29-18/h3,5,10,12-14H,2,4,6-9,11H2,1H3,(H,27,29)(H,25,26,28)/t14-/m0/s1.

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

methyl 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 491.58 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 118096123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).