methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate

C30H35N3O9S2 — CID 68834613

IUPACmethyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c2)c(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C30H35N3O9S2/c1-19-26(41-18-25(34)42-30(2,3)4)28(29(35)40-5)43-27(19)20-9-8-10-22(17-20)31-21-13-15-32(16-14-21)44(38,39)24-12-7-6-11-23(24)33(36)37/h6-12,17,21,31H,13-16,18H2,1-5H3
InChIKeyNUGJJAOHMMDMQH-UHFFFAOYSA-N
MW645.76 g/mol
LogP5.40
Rot. Bonds10

About methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate

methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate (PubChem CID 68834613) has the molecular formula C30H35N3O9S2 and a molecular weight of 645.76 g/mol. Its IUPAC name is methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate
PubChem CID68834613
Molecular FormulaC30H35N3O9S2
Molecular Weight645.76 g/mol
Exact Mass645.18
IUPAC Namemethyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c2)c(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C30H35N3O9S2/c1-19-26(41-18-25(34)42-30(2,3)4)28(29(35)40-5)43-27(19)20-9-8-10-22(17-20)31-21-13-15-32(16-14-21)44(38,39)24-12-7-6-11-23(24)33(36)37/h6-12,17,21,31H,13-16,18H2,1-5H3
InChIKeyNUGJJAOHMMDMQH-UHFFFAOYSA-N
XLogP5.40
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid
CID 68833743
methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834879
methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate
CID 90980064
methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 87594756
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
CID 68837687
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
CID 68832675
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 68835361
4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835559
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate (CID 68834613) is methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c2)c(C)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate?
The InChIKey is NUGJJAOHMMDMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O9S2/c1-19-26(41-18-25(34)42-30(2,3)4)28(29(35)40-5)43-27(19)20-9-8-10-22(17-20)31-21-13-15-32(16-14-21)44(38,39)24-12-7-6-11-23(24)33(36)37/h6-12,17,21,31H,13-16,18H2,1-5H3.
What are the key properties of methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate?
methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate has a molecular weight of 645.76 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68834613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).