4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid

C26H38N2O6SSi2 — CID 90257661

IUPAC4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1
InChIInChI=1S/C26H38N2O6SSi2/c1-18-12-22(26(30)31)35-24(18)19-13-20-23(21(14-19)34-17-33-9-11-37(5,6)7)27-15-28(25(20)29)16-32-8-10-36(2,3)4/h12-15H,8-11,16-17H2,1-7H3,(H,30,31)
InChIKeySRJGEMHZURFYIB-UHFFFAOYSA-N
MW562.84 g/mol
LogP6.14
Rot. Bonds13

About 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid

4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid (PubChem CID 90257661) has the molecular formula C26H38N2O6SSi2 and a molecular weight of 562.84 g/mol. Its IUPAC name is 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid
PubChem CID90257661
Molecular FormulaC26H38N2O6SSi2
Molecular Weight562.84 g/mol
Exact Mass562.20
IUPAC Name4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1
InChIInChI=1S/C26H38N2O6SSi2/c1-18-12-22(26(30)31)35-24(18)19-13-20-23(21(14-19)34-17-33-9-11-37(5,6)7)27-15-28(25(20)29)16-32-8-10-36(2,3)4/h12-15H,8-11,16-17H2,1-7H3,(H,30,31)
InChIKeySRJGEMHZURFYIB-UHFFFAOYSA-N
XLogP6.14
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid (CID 90257661) is 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1.
What is the InChIKey of 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid?
The InChIKey is SRJGEMHZURFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O6SSi2/c1-18-12-22(26(30)31)35-24(18)19-13-20-23(21(14-19)34-17-33-9-11-37(5,6)7)27-15-28(25(20)29)16-32-8-10-36(2,3)4/h12-15H,8-11,16-17H2,1-7H3,(H,30,31).
What are the key properties of 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid?
4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid has a molecular weight of 562.84 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90257661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).