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

C32H40ClN3O7S2 — CID 167471189

IUPACmethyl 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
SMILESCOC(=O)c1sc(-c2cccc(N[C@H]3CCN(S(=O)(=O)Cc4cccc(N)c4)C(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H40ClN3O7S2/c1-31(2,3)43-25(37)18-42-27-26(33)28(44-29(27)30(38)41-6)21-10-8-12-23(16-21)35-24-13-14-36(32(4,5)17-24)45(39,40)19-20-9-7-11-22(34)15-20/h7-12,15-16,24,35H,13-14,17-19,34H2,1-6H3/t24-/m0/s1
InChIKeyXEAMJDYBQFKBGT-DEOSSOPVSA-N
MW678.27 g/mol
LogP6.34
Rot. Bonds10

About 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

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 (PubChem CID 167471189) has the molecular formula C32H40ClN3O7S2 and a molecular weight of 678.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID167471189
Molecular FormulaC32H40ClN3O7S2
Molecular Weight678.27 g/mol
Exact Mass677.20
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc(-c2cccc(N[C@H]3CCN(S(=O)(=O)Cc4cccc(N)c4)C(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H40ClN3O7S2/c1-31(2,3)43-25(37)18-42-27-26(33)28(44-29(27)30(38)41-6)21-10-8-12-23(16-21)35-24-13-14-36(32(4,5)17-24)45(39,40)19-20-9-7-11-22(34)15-20/h7-12,15-16,24,35H,13-14,17-19,34H2,1-6H3/t24-/m0/s1
InChIKeyXEAMJDYBQFKBGT-DEOSSOPVSA-N
XLogP6.34
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.27
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(-c2cccc(N[C@H]3CCN(S(=O)(=O)Cc4cccc(N)c4)C(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is XEAMJDYBQFKBGT-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H40ClN3O7S2/c1-31(2,3)43-25(37)18-42-27-26(33)28(44-29(27)30(38)41-6)21-10-8-12-23(16-21)35-24-13-14-36(32(4,5)17-24)45(39,40)19-20-9-7-11-22(34)15-20/h7-12,15-16,24,35H,13-14,17-19,34H2,1-6H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 678.27 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167471189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).