methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

C35H33N3O4S — CID 52917562

IUPACmethyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4sc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1
InChIInChI=1S/C35H33N3O4S/c1-23-30-20-26(25-7-4-3-5-8-25)11-13-31(30)43-33(23)34(39)37-28-12-14-32(36-21-28)38-17-15-24(16-18-38)22-42-29-10-6-9-27(19-29)35(40)41-2/h3-14,19-21,24H,15-18,22H2,1-2H3,(H,37,39)
InChIKeyKESPXPIKLWGSOJ-UHFFFAOYSA-N
MW591.73 g/mol
LogP7.61
Rot. Bonds8

About methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 52917562) has the molecular formula C35H33N3O4S and a molecular weight of 591.73 g/mol. Its IUPAC name is methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
PubChem CID52917562
Molecular FormulaC35H33N3O4S
Molecular Weight591.73 g/mol
Exact Mass591.22
IUPAC Namemethyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4sc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1
InChIInChI=1S/C35H33N3O4S/c1-23-30-20-26(25-7-4-3-5-8-25)11-13-31(30)43-33(23)34(39)37-28-12-14-32(36-21-28)38-17-15-24(16-18-38)22-42-29-10-6-9-27(19-29)35(40)41-2/h3-14,19-21,24H,15-18,22H2,1-2H3,(H,37,39)
InChIKeyKESPXPIKLWGSOJ-UHFFFAOYSA-N
XLogP7.61
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (CID 52917562) is methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is COC(=O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4sc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The InChIKey is KESPXPIKLWGSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4S/c1-23-30-20-26(25-7-4-3-5-8-25)11-13-31(30)43-33(23)34(39)37-28-12-14-32(36-21-28)38-17-15-24(16-18-38)22-42-29-10-6-9-27(19-29)35(40)41-2/h3-14,19-21,24H,15-18,22H2,1-2H3,(H,37,39).
What are the key properties of methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 591.73 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 52917562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).