4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C16H19N3O3S — CID 135654187

IUPAC4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc(C2SCC(=O)Nc3[nH]ncc32)c1OC(C)C
InChIInChI=1S/C16H19N3O3S/c1-9(2)22-14-10(5-4-6-12(14)21-3)15-11-7-17-19-16(11)18-13(20)8-23-15/h4-7,9,15H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyNWVPGUMISCHRRK-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.98
Rot. Bonds4

About 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135654187) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135654187
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc(C2SCC(=O)Nc3[nH]ncc32)c1OC(C)C
InChIInChI=1S/C16H19N3O3S/c1-9(2)22-14-10(5-4-6-12(14)21-3)15-11-7-17-19-16(11)18-13(20)8-23-15/h4-7,9,15H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyNWVPGUMISCHRRK-UHFFFAOYSA-N
XLogP2.98
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135654187) is 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cccc(C2SCC(=O)Nc3[nH]ncc32)c1OC(C)C.
What is the InChIKey of 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NWVPGUMISCHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9(2)22-14-10(5-4-6-12(14)21-3)15-11-7-17-19-16(11)18-13(20)8-23-15/h4-7,9,15H,8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 333.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135654187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).