ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H31F2NO3S — CID 118875709

IUPACethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccncc2)c1C1=CCC(C(F)F)CC1
InChIInChI=1S/C25H31F2NO3S/c1-6-30-24(29)21(31-25(3,4)5)19-15(2)32-22(17-11-13-28-14-12-17)20(19)16-7-9-18(10-8-16)23(26)27/h7,11-14,18,21,23H,6,8-10H2,1-5H3
InChIKeyXUGUEWAJKZSSRO-UHFFFAOYSA-N
MW463.59 g/mol
LogP6.99
Rot. Bonds7

About ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118875709) has the molecular formula C25H31F2NO3S and a molecular weight of 463.59 g/mol. Its IUPAC name is ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118875709
Molecular FormulaC25H31F2NO3S
Molecular Weight463.59 g/mol
Exact Mass463.20
IUPAC Nameethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccncc2)c1C1=CCC(C(F)F)CC1
InChIInChI=1S/C25H31F2NO3S/c1-6-30-24(29)21(31-25(3,4)5)19-15(2)32-22(17-11-13-28-14-12-17)20(19)16-7-9-18(10-8-16)23(26)27/h7,11-14,18,21,23H,6,8-10H2,1-5H3
InChIKeyXUGUEWAJKZSSRO-UHFFFAOYSA-N
XLogP6.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118875709) is ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccncc2)c1C1=CCC(C(F)F)CC1.
What is the InChIKey of ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XUGUEWAJKZSSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO3S/c1-6-30-24(29)21(31-25(3,4)5)19-15(2)32-22(17-11-13-28-14-12-17)20(19)16-7-9-18(10-8-16)23(26)27/h7,11-14,18,21,23H,6,8-10H2,1-5H3.
What are the key properties of ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 463.59 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118875709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).