4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C15H13N3O2S — CID 135635393

IUPAC4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(C2=Cc3ccccc3OC2)c2cn[nH]c2N1
InChIInChI=1S/C15H13N3O2S/c19-13-8-21-14(11-6-16-18-15(11)17-13)10-5-9-3-1-2-4-12(9)20-7-10/h1-6,14H,7-8H2,(H2,16,17,18,19)
InChIKeySOSOZESYVGDJNV-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.61
Rot. Bonds1

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

4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135635393) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135635393
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC Name4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(C2=Cc3ccccc3OC2)c2cn[nH]c2N1
InChIInChI=1S/C15H13N3O2S/c19-13-8-21-14(11-6-16-18-15(11)17-13)10-5-9-3-1-2-4-12(9)20-7-10/h1-6,14H,7-8H2,(H2,16,17,18,19)
InChIKeySOSOZESYVGDJNV-UHFFFAOYSA-N
XLogP2.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135635393) is 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(C2=Cc3ccccc3OC2)c2cn[nH]c2N1.
What is the InChIKey of 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SOSOZESYVGDJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-13-8-21-14(11-6-16-18-15(11)17-13)10-5-9-3-1-2-4-12(9)20-7-10/h1-6,14H,7-8H2,(H2,16,17,18,19).
What are the key properties of 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 299.35 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135635393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).