methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

C27H29NO6S — CID 70667388

IUPACmethyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(COCC2CCC(=O)N2c2ccc(COCc3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C27H29NO6S/c1-31-23-10-5-20(6-11-23)16-33-15-19-3-7-21(8-4-19)28-22(9-14-26(28)29)17-34-18-24-12-13-25(35-24)27(30)32-2/h3-8,10-13,22H,9,14-18H2,1-2H3
InChIKeyHIESGLYGUNQEQS-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.97
Rot. Bonds11

About methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (PubChem CID 70667388) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
PubChem CID70667388
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Namemethyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(COCC2CCC(=O)N2c2ccc(COCc3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C27H29NO6S/c1-31-23-10-5-20(6-11-23)16-33-15-19-3-7-21(8-4-19)28-22(9-14-26(28)29)17-34-18-24-12-13-25(35-24)27(30)32-2/h3-8,10-13,22H,9,14-18H2,1-2H3
InChIKeyHIESGLYGUNQEQS-UHFFFAOYSA-N
XLogP4.97
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (CID 70667388) is methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is COC(=O)c1ccc(COCC2CCC(=O)N2c2ccc(COCc3ccc(OC)cc3)cc2)s1.
What is the InChIKey of methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The InChIKey is HIESGLYGUNQEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-31-23-10-5-20(6-11-23)16-33-15-19-3-7-21(8-4-19)28-22(9-14-26(28)29)17-34-18-24-12-13-25(35-24)27(30)32-2/h3-8,10-13,22H,9,14-18H2,1-2H3.
What are the key properties of methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 70667388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).