5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid

C27H28N2O5S — CID 130384723

IUPAC5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)s2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H28N2O5S/c30-26(31)24-10-9-22(35-24)17-33-21-8-4-7-20(15-21)25(19-5-2-1-3-6-19)28-27(32)34-23-16-29-13-11-18(23)12-14-29/h1-10,15,18,23,25H,11-14,16-17H2,(H,28,32)(H,30,31)/t23-,25-/m0/s1
InChIKeySGPPCADTQYXIFZ-ZCYQVOJMSA-N
MW492.60 g/mol
LogP4.94
Rot. Bonds8

About 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid

5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid (PubChem CID 130384723) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
PubChem CID130384723
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)s2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H28N2O5S/c30-26(31)24-10-9-22(35-24)17-33-21-8-4-7-20(15-21)25(19-5-2-1-3-6-19)28-27(32)34-23-16-29-13-11-18(23)12-14-29/h1-10,15,18,23,25H,11-14,16-17H2,(H,28,32)(H,30,31)/t23-,25-/m0/s1
InChIKeySGPPCADTQYXIFZ-ZCYQVOJMSA-N
XLogP4.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid 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

2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
5-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200528
5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200527
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
CID 90198172
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
CID 144855391
1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
CID 71257162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
CID 71257034
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 141471799
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90203159

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid (CID 130384723) is 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)s2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid?
The InChIKey is SGPPCADTQYXIFZ-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H28N2O5S/c30-26(31)24-10-9-22(35-24)17-33-21-8-4-7-20(15-21)25(19-5-2-1-3-6-19)28-27(32)34-23-16-29-13-11-18(23)12-14-29/h1-10,15,18,23,25H,11-14,16-17H2,(H,28,32)(H,30,31)/t23-,25-/m0/s1.
What are the key properties of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid?
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 130384723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).