(4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H20N4O2S — CID 136669758

About (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669758) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136669758
• Molecular Formula: C20H20N4O2S
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.13
• IUPAC Name: (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1nn(C)c2c1[C@H](c1ccc(OCc3ccccn3)cc1)SCC(=O)N2
• InChI: InChI=1S/C20H20N4O2S/c1-13-18-19(27-12-17(25)22-20(18)24(2)23-13)14-6-8-16(9-7-14)26-11-15-5-3-4-10-21-15/h3-10,19H,11-12H2,1-2H3,(H,22,25)/t19-/m0/s1
• InChIKey: NIFRBZQUKYCKKX-IBGZPJMESA-N
• XLogP: 3.48
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669758) is (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c2c1[C@H](c1ccc(OCc3ccccn3)cc1)SCC(=O)N2.

What is the InChIKey of (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is NIFRBZQUKYCKKX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-18-19(27-12-17(25)22-20(18)24(2)23-13)14-6-8-16(9-7-14)26-11-15-5-3-4-10-21-15/h3-10,19H,11-12H2,1-2H3,(H,22,25)/t19-/m0/s1.

What are the key properties of (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

(4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 380.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).