ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H30N2O4S — CID 90096342

IUPACethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cncnc2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H30N2O4S/c1-6-30-25(29)23(32-26(3,4)5)21-16(2)33-24(19-13-27-15-28-14-19)22(21)18-9-10-20-17(12-18)8-7-11-31-20/h9-10,12-15,23H,6-8,11H2,1-5H3
InChIKeyBAARKLIWGBZFHY-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.92
Rot. Bonds6

About ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90096342) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90096342
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Nameethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cncnc2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H30N2O4S/c1-6-30-25(29)23(32-26(3,4)5)21-16(2)33-24(19-13-27-15-28-14-19)22(21)18-9-10-20-17(12-18)8-7-11-31-20/h9-10,12-15,23H,6-8,11H2,1-5H3
InChIKeyBAARKLIWGBZFHY-UHFFFAOYSA-N
XLogP5.92
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90096342) is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cncnc2)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BAARKLIWGBZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-6-30-25(29)23(32-26(3,4)5)21-16(2)33-24(19-13-27-15-28-14-19)22(21)18-9-10-20-17(12-18)8-7-11-31-20/h9-10,12-15,23H,6-8,11H2,1-5H3.
What are the key properties of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 466.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90096342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).