methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate

C27H41NO3S — CID 70356245

IUPACmethyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1C1=C(C2CCC(C)CC2)CCN(CC2CCOC2)C1
InChIInChI=1S/C27H41NO3S/c1-18-6-8-20(9-7-18)21-10-12-28(15-19-11-13-31-17-19)16-23(21)22-14-24(27(2,3)4)32-25(22)26(29)30-5/h14,18-20H,6-13,15-17H2,1-5H3
InChIKeyXTSXZRYICUFTQD-UHFFFAOYSA-N
MW459.70 g/mol
LogP6.15
Rot. Bonds5

About methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate (PubChem CID 70356245) has the molecular formula C27H41NO3S and a molecular weight of 459.70 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
PubChem CID70356245
Molecular FormulaC27H41NO3S
Molecular Weight459.70 g/mol
Exact Mass459.28
IUPAC Namemethyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1C1=C(C2CCC(C)CC2)CCN(CC2CCOC2)C1
InChIInChI=1S/C27H41NO3S/c1-18-6-8-20(9-7-18)21-10-12-28(15-19-11-13-31-17-19)16-23(21)22-14-24(27(2,3)4)32-25(22)26(29)30-5/h14,18-20H,6-13,15-17H2,1-5H3
InChIKeyXTSXZRYICUFTQD-UHFFFAOYSA-N
XLogP6.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.70
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate (CID 70356245) is methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1C1=C(C2CCC(C)CC2)CCN(CC2CCOC2)C1.
What is the InChIKey of methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The InChIKey is XTSXZRYICUFTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3S/c1-18-6-8-20(9-7-18)21-10-12-28(15-19-11-13-31-17-19)16-23(21)22-14-24(27(2,3)4)32-25(22)26(29)30-5/h14,18-20H,6-13,15-17H2,1-5H3.
What are the key properties of methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate has a molecular weight of 459.70 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70356245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).