tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate

C22H27ClN2O5S — CID 167470417

IUPACtert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(-c2cccc(NC3CCNCC3)c2)c(Cl)c1OCOC=O
InChIInChI=1S/C22H27ClN2O5S/c1-22(2,3)30-21(27)20-18(29-13-28-12-26)17(23)19(31-20)14-5-4-6-16(11-14)25-15-7-9-24-10-8-15/h4-6,11-12,15,24-25H,7-10,13H2,1-3H3
InChIKeyPOBWFRGMZUSPPE-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.70
Rot. Bonds8

About tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate

tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate (PubChem CID 167470417) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
PubChem CID167470417
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Nametert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(-c2cccc(NC3CCNCC3)c2)c(Cl)c1OCOC=O
InChIInChI=1S/C22H27ClN2O5S/c1-22(2,3)30-21(27)20-18(29-13-28-12-26)17(23)19(31-20)14-5-4-6-16(11-14)25-15-7-9-24-10-8-15/h4-6,11-12,15,24-25H,7-10,13H2,1-3H3
InChIKeyPOBWFRGMZUSPPE-UHFFFAOYSA-N
XLogP4.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
CID 68835995
2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
CID 167469855
propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
CID 68834277
2-[5-[3-[[1-[(3-aminocyclohexa-1,3,4,5-tetraen-1-yl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
CID 167470602
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 176987850
ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
CID 146363001
tert-butyl N-[3-(piperidin-4-ylamino)phenyl]carbamate
CID 68961364
3-(carboxymethoxy)-4-chloro-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68834862
tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 167471188
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835541
methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 175861967
methyl 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 167471189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate (CID 167470417) is tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate is CC(C)(C)OC(=O)c1sc(-c2cccc(NC3CCNCC3)c2)c(Cl)c1OCOC=O.
What is the InChIKey of tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
The InChIKey is POBWFRGMZUSPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-22(2,3)30-21(27)20-18(29-13-28-12-26)17(23)19(31-20)14-5-4-6-16(11-14)25-15-7-9-24-10-8-15/h4-6,11-12,15,24-25H,7-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate has a molecular weight of 466.99 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 167470417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).