1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C24H21N3O2S — CID 58551345

IUPAC1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H21N3O2S/c1-26-22-17-7-3-4-8-19(17)29-24(18(22)15-25-26)10-12-27(13-11-24)23(28)21-14-16-6-2-5-9-20(16)30-21/h2-9,14-15H,10-13H2,1H3
InChIKeyKWUQHKKHWREOHL-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.83
Rot. Bonds1

About 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58551345) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58551345
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H21N3O2S/c1-26-22-17-7-3-4-8-19(17)29-24(18(22)15-25-26)10-12-27(13-11-24)23(28)21-14-16-6-2-5-9-20(16)30-21/h2-9,14-15H,10-13H2,1H3
InChIKeyKWUQHKKHWREOHL-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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Related Compounds

[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 127034073
[4-[2-(7-Methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 127034072
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675777
(3-Fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670378
(3,5-Difluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670743
(1-Methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 58550725
[2-(Difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550741
[2-(Difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550760
[2-Fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550773
(7-Fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone
CID 58550789
(3-Ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550826
(8-Fluoro-1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 58550829

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58551345) is 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is KWUQHKKHWREOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-26-22-17-7-3-4-8-19(17)29-24(18(22)15-25-26)10-12-27(13-11-24)23(28)21-14-16-6-2-5-9-20(16)30-21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
1-benzothiophen-2-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-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58551345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).