methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate

C26H42INO3SSi — CID 140678603

IUPACmethyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C26H42INO3SSi/c1-18-8-10-19(11-9-18)20-12-13-28(14-15-31-33(6,7)26(2,3)4)17-22(20)21-16-23(27)32-24(21)25(29)30-5/h16,18-19H,8-15,17H2,1-7H3
InChIKeySXGAAXBHDUVESQ-UHFFFAOYSA-N
MW603.68 g/mol
LogP7.45
Rot. Bonds7

About methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate

methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (PubChem CID 140678603) has the molecular formula C26H42INO3SSi and a molecular weight of 603.68 g/mol. Its IUPAC name is methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
PubChem CID140678603
Molecular FormulaC26H42INO3SSi
Molecular Weight603.68 g/mol
Exact Mass603.17
IUPAC Namemethyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C26H42INO3SSi/c1-18-8-10-19(11-9-18)20-12-13-28(14-15-31-33(6,7)26(2,3)4)17-22(20)21-16-23(27)32-24(21)25(29)30-5/h16,18-19H,8-15,17H2,1-7H3
InChIKeySXGAAXBHDUVESQ-UHFFFAOYSA-N
XLogP7.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (CID 140678603) is methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is COC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(CCO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The InChIKey is SXGAAXBHDUVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42INO3SSi/c1-18-8-10-19(11-9-18)20-12-13-28(14-15-31-33(6,7)26(2,3)4)17-22(20)21-16-23(27)32-24(21)25(29)30-5/h16,18-19H,8-15,17H2,1-7H3.
What are the key properties of methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate has a molecular weight of 603.68 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is sourced from PubChem (CID 140678603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).