1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C24H21N3O2S — CID 58551624

IUPAC1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C24H21N3O2S/c1-26-22-17-7-2-4-8-20(17)29-24(19(22)14-25-26)10-12-27(13-11-24)23(28)18-15-30-21-9-5-3-6-16(18)21/h2-9,14-15H,10-13H2,1H3
InChIKeyZSYGHVFNNJXNQV-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.83
Rot. Bonds1

About 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58551624) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58551624
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C24H21N3O2S/c1-26-22-17-7-2-4-8-20(17)29-24(19(22)14-25-26)10-12-27(13-11-24)23(28)18-15-30-21-9-5-3-6-16(18)21/h2-9,14-15H,10-13H2,1H3
InChIKeyZSYGHVFNNJXNQV-UHFFFAOYSA-N
XLogP4.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58551624) is 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is ZSYGHVFNNJXNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-26-22-17-7-2-4-8-20(17)29-24(19(22)14-25-26)10-12-27(13-11-24)23(28)18-15-30-21-9-5-3-6-16(18)21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 415.52 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58551624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).