1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone

C22H23NO2S — CID 19935825

IUPAC1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone
SMILESC#CCN1CCC(OC)(c2cccc(Sc3ccc(C(C)=O)cc3)c2)C1
InChIInChI=1S/C22H23NO2S/c1-4-13-23-14-12-22(16-23,25-3)19-6-5-7-21(15-19)26-20-10-8-18(9-11-20)17(2)24/h1,5-11,15H,12-14,16H2,2-3H3
InChIKeyCMOMBYFIXXGEIS-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.22
Rot. Bonds6

About 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone

1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone (PubChem CID 19935825) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone
PubChem CID19935825
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone
SMILESC#CCN1CCC(OC)(c2cccc(Sc3ccc(C(C)=O)cc3)c2)C1
InChIInChI=1S/C22H23NO2S/c1-4-13-23-14-12-22(16-23,25-3)19-6-5-7-21(15-19)26-20-10-8-18(9-11-20)17(2)24/h1,5-11,15H,12-14,16H2,2-3H3
InChIKeyCMOMBYFIXXGEIS-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile
CID 19935856
1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
CID 19935863
1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
CID 19935806
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea
CID 15288267
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride
CID 19925659
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propanamide
CID 19764822
4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
CID 19764814
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]ethanone
CID 43330702
2-amino-1-[3-(1-methoxycyclopropyl)phenyl]ethanone
CID 117115504

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone (CID 19935825) is 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone is C#CCN1CCC(OC)(c2cccc(Sc3ccc(C(C)=O)cc3)c2)C1.
What is the InChIKey of 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone?
The InChIKey is CMOMBYFIXXGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-4-13-23-14-12-22(16-23,25-3)19-6-5-7-21(15-19)26-20-10-8-18(9-11-20)17(2)24/h1,5-11,15H,12-14,16H2,2-3H3.
What are the key properties of 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone?
1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone has a molecular weight of 365.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 19935825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).