azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone

C18H21N3OS — CID 22517040

IUPACazepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCCCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C18H21N3OS/c1-20-17-13-8-4-5-9-15(13)23-12-14(17)16(19-20)18(22)21-10-6-2-3-7-11-21/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeySDYSTPXKYVSDFC-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.71
Rot. Bonds1

About azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone

azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone (PubChem CID 22517040) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
PubChem CID22517040
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Nameazepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCCCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C18H21N3OS/c1-20-17-13-8-4-5-9-15(13)23-12-14(17)16(19-20)18(22)21-10-6-2-3-7-11-21/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeySDYSTPXKYVSDFC-UHFFFAOYSA-N
XLogP3.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone (CID 22517040) is azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone is Cn1nc(C(=O)N2CCCCCC2)c2c1-c1ccccc1SC2.
What is the InChIKey of azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The InChIKey is SDYSTPXKYVSDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-20-17-13-8-4-5-9-15(13)23-12-14(17)16(19-20)18(22)21-10-6-2-3-7-11-21/h4-5,8-9H,2-3,6-7,10-12H2,1H3.
What are the key properties of azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 22517040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).