(4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H22N4O2S — CID 136669794

About (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669794) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136669794
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1nn(-c2ccccn2)c2c1[C@H](c1cccc(OC(C)C)c1)SCC(=O)N2
• InChI: InChI=1S/C21H22N4O2S/c1-13(2)27-16-8-6-7-15(11-16)20-19-14(3)24-25(17-9-4-5-10-22-17)21(19)23-18(26)12-28-20/h4-11,13,20H,12H2,1-3H3,(H,23,26)/t20-/m0/s1
• InChIKey: LKPGOEHVVMEJDE-FQEVSTJZSA-N
• XLogP: 4.14
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669794) is (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccn2)c2c1[C@H](c1cccc(OC(C)C)c1)SCC(=O)N2.

What is the InChIKey of (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is LKPGOEHVVMEJDE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)27-16-8-6-7-15(11-16)20-19-14(3)24-25(17-9-4-5-10-22-17)21(19)23-18(26)12-28-20/h4-11,13,20H,12H2,1-3H3,(H,23,26)/t20-/m0/s1.

What are the key properties of (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

(4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 394.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).