(1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone

C25H27N3O5S — CID 54375946

IUPAC(1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(=NOC)CCS3(=O)=O)c1OCc1ccccc1
InChIInChI=1S/C25H27N3O5S/c1-5-28-25(33-15-18-9-7-6-8-10-18)20(14-26-28)23(29)19-13-16(2)24-22(17(19)3)21(27-32-4)11-12-34(24,30)31/h6-10,13-14H,5,11-12,15H2,1-4H3
InChIKeyUWMKHUQAKBVCKO-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.86
Rot. Bonds7

About (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone

(1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone (PubChem CID 54375946) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone
PubChem CID54375946
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name(1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(=NOC)CCS3(=O)=O)c1OCc1ccccc1
InChIInChI=1S/C25H27N3O5S/c1-5-28-25(33-15-18-9-7-6-8-10-18)20(14-26-28)23(29)19-13-16(2)24-22(17(19)3)21(27-32-4)11-12-34(24,30)31/h6-10,13-14H,5,11-12,15H2,1-4H3
InChIKeyUWMKHUQAKBVCKO-UHFFFAOYSA-N
XLogP3.86
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone?
The IUPAC name of (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone (CID 54375946) is (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone.
What is the SMILES notation for (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone?
The canonical SMILES for (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone is CCn1ncc(C(=O)c2cc(C)c3c(c2C)C(=NOC)CCS3(=O)=O)c1OCc1ccccc1.
What is the InChIKey of (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone?
The InChIKey is UWMKHUQAKBVCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-5-28-25(33-15-18-9-7-6-8-10-18)20(14-26-28)23(29)19-13-16(2)24-22(17(19)3)21(27-32-4)11-12-34(24,30)31/h6-10,13-14H,5,11-12,15H2,1-4H3.
What are the key properties of (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone?
(1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone has a molecular weight of 481.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone is sourced from PubChem (CID 54375946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).