[3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

C21H27NO3S — CID 112767543

IUPAC[3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2cccs2)ccc1OCCC(C)C
InChIInChI=1S/C21H27NO3S/c1-15(2)10-12-25-18-9-8-16(14-19(18)24-3)21(23)22-11-4-6-17(22)20-7-5-13-26-20/h5,7-9,13-15,17H,4,6,10-12H2,1-3H3
InChIKeyPBYLQHDPTCUQMI-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.16
Rot. Bonds7

About [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

[3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (PubChem CID 112767543) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
PubChem CID112767543
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2cccs2)ccc1OCCC(C)C
InChIInChI=1S/C21H27NO3S/c1-15(2)10-12-25-18-9-8-16(14-19(18)24-3)21(23)22-11-4-6-17(22)20-7-5-13-26-20/h5,7-9,13-15,17H,4,6,10-12H2,1-3H3
InChIKeyPBYLQHDPTCUQMI-UHFFFAOYSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-ethoxy-4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 125152460
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119468928
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26003172
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 17474274
2-[2-chloro-6-methoxy-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenoxy]acetamide
CID 43045600
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51660353
(4-cyclopentylpiperazin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 55584266
(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 78984399
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (CID 112767543) is [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is COc1cc(C(=O)N2CCCC2c2cccs2)ccc1OCCC(C)C.
What is the InChIKey of [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is PBYLQHDPTCUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-15(2)10-12-25-18-9-8-16(14-19(18)24-3)21(23)22-11-4-6-17(22)20-7-5-13-26-20/h5,7-9,13-15,17H,4,6,10-12H2,1-3H3.
What are the key properties of [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
[3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 373.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 112767543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).