1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one

C22H30N2O4SSi — CID 175826221

IUPAC1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one
SMILESCOCc1c(-c2cnn(COCC[Si](C)(C)C)c2)sc2c(=O)oc3c(c12)CCCC3
InChIInChI=1S/C22H30N2O4SSi/c1-26-13-17-19-16-7-5-6-8-18(16)28-22(25)21(19)29-20(17)15-11-23-24(12-15)14-27-9-10-30(2,3)4/h11-12H,5-10,13-14H2,1-4H3
InChIKeyVYXZAOLRTXCCJT-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.06
Rot. Bonds8

About 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one

1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one (PubChem CID 175826221) has the molecular formula C22H30N2O4SSi and a molecular weight of 446.65 g/mol. Its IUPAC name is 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one.

Molecular Properties

Compound Name1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one
PubChem CID175826221
Molecular FormulaC22H30N2O4SSi
Molecular Weight446.65 g/mol
Exact Mass446.17
IUPAC Name1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one
SMILESCOCc1c(-c2cnn(COCC[Si](C)(C)C)c2)sc2c(=O)oc3c(c12)CCCC3
InChIInChI=1S/C22H30N2O4SSi/c1-26-13-17-19-16-7-5-6-8-18(16)28-22(25)21(19)29-20(17)15-11-23-24(12-15)14-27-9-10-30(2,3)4/h11-12H,5-10,13-14H2,1-4H3
InChIKeyVYXZAOLRTXCCJT-UHFFFAOYSA-N
XLogP5.06
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one?
The IUPAC name of 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one (CID 175826221) is 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one.
What is the SMILES notation for 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one?
The canonical SMILES for 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one is COCc1c(-c2cnn(COCC[Si](C)(C)C)c2)sc2c(=O)oc3c(c12)CCCC3.
What is the InChIKey of 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one?
The InChIKey is VYXZAOLRTXCCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4SSi/c1-26-13-17-19-16-7-5-6-8-18(16)28-22(25)21(19)29-20(17)15-11-23-24(12-15)14-27-9-10-30(2,3)4/h11-12H,5-10,13-14H2,1-4H3.
What are the key properties of 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one?
1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one has a molecular weight of 446.65 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one is sourced from PubChem (CID 175826221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).