4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid

C28H29N3O5S — CID 130404891

IUPAC4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
SMILESCCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCN(C(=O)O)CC3)cc2)cc2ccsc21
InChIInChI=1S/C28H29N3O5S/c1-2-31-25(17-19-13-16-37-27(19)31)26(32)29-24-6-4-3-5-20(24)18-35-21-7-9-22(10-8-21)36-23-11-14-30(15-12-23)28(33)34/h3-10,13,16-17,23H,2,11-12,14-15,18H2,1H3,(H,29,32)(H,33,34)
InChIKeySTQHBYAFXGBNGQ-UHFFFAOYSA-N
MW519.62 g/mol
LogP6.08
Rot. Bonds8

About 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid

4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid (PubChem CID 130404891) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
PubChem CID130404891
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
SMILESCCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCN(C(=O)O)CC3)cc2)cc2ccsc21
InChIInChI=1S/C28H29N3O5S/c1-2-31-25(17-19-13-16-37-27(19)31)26(32)29-24-6-4-3-5-20(24)18-35-21-7-9-22(10-8-21)36-23-11-14-30(15-12-23)28(33)34/h3-10,13,16-17,23H,2,11-12,14-15,18H2,1H3,(H,29,32)(H,33,34)
InChIKeySTQHBYAFXGBNGQ-UHFFFAOYSA-N
XLogP6.08
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride
CID 140809689
6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
CID 118918119
6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
CID 118918194
tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate
CID 118913694
tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 118931276
4-naphthalen-2-yloxypiperidine-1-carboxylic acid
CID 18423340
4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride
CID 130404907
4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 142787728
4-[4-(phenylmethoxycarbonylamino)phenoxy]piperidine-1-carboxylic acid
CID 18536514
4-methyl-N-(2-methylphenyl)thieno[3,2-b]pyrrole-5-carboxamide;4-(1-methylpiperidin-4-yl)oxyphenol
CID 145027446
2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid
CID 58347900
N-[2-(phenoxymethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 60543389

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid (CID 130404891) is 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid is CCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCN(C(=O)O)CC3)cc2)cc2ccsc21.
What is the InChIKey of 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is STQHBYAFXGBNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-2-31-25(17-19-13-16-37-27(19)31)26(32)29-24-6-4-3-5-20(24)18-35-21-7-9-22(10-8-21)36-23-11-14-30(15-12-23)28(33)34/h3-10,13,16-17,23H,2,11-12,14-15,18H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?
4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 519.62 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 130404891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).