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

C18H16ClN5OS — CID 136640010

IUPAC4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(Cl)cnc1C1SCC(=O)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C18H16ClN5OS/c1-10-7-11(19)8-21-15(10)17-14-16(12-5-3-4-6-20-12)23-24(2)18(14)22-13(25)9-26-17/h3-8,17H,9H2,1-2H3,(H,22,25)
InChIKeyIOWQBVWBVMRUIK-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.61
Rot. Bonds2

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

4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136640010) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136640010
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(Cl)cnc1C1SCC(=O)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C18H16ClN5OS/c1-10-7-11(19)8-21-15(10)17-14-16(12-5-3-4-6-20-12)23-24(2)18(14)22-13(25)9-26-17/h3-8,17H,9H2,1-2H3,(H,22,25)
InChIKeyIOWQBVWBVMRUIK-UHFFFAOYSA-N
XLogP3.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136640010) is 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(Cl)cnc1C1SCC(=O)Nc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is IOWQBVWBVMRUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c1-10-7-11(19)8-21-15(10)17-14-16(12-5-3-4-6-20-12)23-24(2)18(14)22-13(25)9-26-17/h3-8,17H,9H2,1-2H3,(H,22,25).
What are the key properties of 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 385.88 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136640010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).