tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate

C45H50N2O7S — CID 20676211

IUPACtert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCC[C@H]4C(=O)OC(C)(C)C)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1
InChIInChI=1S/C45H50N2O7S/c1-45(2,3)54-44(49)38-11-8-20-47(38)23-26-52-35-16-14-32(15-17-35)43-41(37-19-18-36(28-40(37)55-43)53-30-31-9-6-5-7-10-31)42(48)33-12-13-34(39(27-33)50-4)29-46-21-24-51-25-22-46/h5-7,9-10,12-19,27-28,38H,8,11,20-26,29-30H2,1-4H3/t38-/m0/s1
InChIKeyNQMBGAQUXMIORS-LHEWISCISA-N
MW762.97 g/mol
LogP8.40
Rot. Bonds14

About tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate (PubChem CID 20676211) has the molecular formula C45H50N2O7S and a molecular weight of 762.97 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate
PubChem CID20676211
Molecular FormulaC45H50N2O7S
Molecular Weight762.97 g/mol
Exact Mass762.33
IUPAC Nametert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCC[C@H]4C(=O)OC(C)(C)C)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1
InChIInChI=1S/C45H50N2O7S/c1-45(2,3)54-44(49)38-11-8-20-47(38)23-26-52-35-16-14-32(15-17-35)43-41(37-19-18-36(28-40(37)55-43)53-30-31-9-6-5-7-10-31)42(48)33-12-13-34(39(27-33)50-4)29-46-21-24-51-25-22-46/h5-7,9-10,12-19,27-28,38H,8,11,20-26,29-30H2,1-4H3/t38-/m0/s1
InChIKeyNQMBGAQUXMIORS-LHEWISCISA-N
XLogP8.40
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone
CID 54213772
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21191121
[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 161454411
(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 59964813
[6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 159288698
[2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 20666807
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 160791616
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide
CID 176973048
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182670
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
CID 158964351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate (CID 20676211) is tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate is COc1cc(C(=O)c2c(-c3ccc(OCCN4CCC[C@H]4C(=O)OC(C)(C)C)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1.
What is the InChIKey of tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is NQMBGAQUXMIORS-LHEWISCISA-N. The full InChI is InChI=1S/C45H50N2O7S/c1-45(2,3)54-44(49)38-11-8-20-47(38)23-26-52-35-16-14-32(15-17-35)43-41(37-19-18-36(28-40(37)55-43)53-30-31-9-6-5-7-10-31)42(48)33-12-13-34(39(27-33)50-4)29-46-21-24-51-25-22-46/h5-7,9-10,12-19,27-28,38H,8,11,20-26,29-30H2,1-4H3/t38-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 762.97 g/mol, XLogP of 8.40, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 20676211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).