trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C28H32N2O5S — CID 163298098

IUPACtrans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3sc(C)cc3CNC(=O)OCc3ccccc3)nc2C)C1
InChIInChI=1S/C28H32N2O5S/c1-18-14-22(16-29-28(32)34-17-20-8-5-4-6-9-20)26(36-18)24-12-13-25(19(2)30-24)35-23-11-7-10-21(15-23)27(31)33-3/h4-6,8-9,12-14,21,23H,7,10-11,15-17H2,1-3H3,(H,29,32)/t21-,23-/m0/s1
InChIKeyFCUOEQXESNRWBK-GMAHTHKFSA-N
MW508.64 g/mol
LogP5.96
Rot. Bonds8

About trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 163298098) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID163298098
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Nametrans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3sc(C)cc3CNC(=O)OCc3ccccc3)nc2C)C1
InChIInChI=1S/C28H32N2O5S/c1-18-14-22(16-29-28(32)34-17-20-8-5-4-6-9-20)26(36-18)24-12-13-25(19(2)30-24)35-23-11-7-10-21(15-23)27(31)33-3/h4-6,8-9,12-14,21,23H,7,10-11,15-17H2,1-3H3,(H,29,32)/t21-,23-/m0/s1
InChIKeyFCUOEQXESNRWBK-GMAHTHKFSA-N
XLogP5.96
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[[2-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-5-methylthiophen-3-yl]methyl]carbamate
CID 167072060
trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298134
trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298112
trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163298030
trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298015
[5-chloro-2-[6-methyl-5-[(1S,3S)-3-methylcyclohexyl]oxy-2-pyridinyl]thiophen-3-yl]methyl N-(2-cyclopropylethyl)carbamate
CID 167071184
(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158516900
trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 175236028
3-[[4-methyl-6-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144214
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 151212977
trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 175372496
trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155678547

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 163298098) is trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3sc(C)cc3CNC(=O)OCc3ccccc3)nc2C)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is FCUOEQXESNRWBK-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-18-14-22(16-29-28(32)34-17-20-8-5-4-6-9-20)26(36-18)24-12-13-25(19(2)30-24)35-23-11-7-10-21(15-23)27(31)33-3/h4-6,8-9,12-14,21,23H,7,10-11,15-17H2,1-3H3,(H,29,32)/t21-,23-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163298098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).