(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

C17H18ClNO3S — CID 55714352

IUPAC(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2ccsc2)cc(Cl)c1OC
InChIInChI=1S/C17H18ClNO3S/c1-21-15-9-12(8-13(18)16(15)22-2)17(20)19-6-3-4-14(19)11-5-7-23-10-11/h5,7-10,14H,3-4,6H2,1-2H3
InChIKeyNRJUWNZEQIHMJP-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.40
Rot. Bonds4

About (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (PubChem CID 55714352) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
PubChem CID55714352
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2ccsc2)cc(Cl)c1OC
InChIInChI=1S/C17H18ClNO3S/c1-21-15-9-12(8-13(18)16(15)22-2)17(20)19-6-3-4-14(19)11-5-7-23-10-11/h5,7-10,14H,3-4,6H2,1-2H3
InChIKeyNRJUWNZEQIHMJP-UHFFFAOYSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94866932
(3,5-dichloro-4-methoxyphenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 43048100
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 107980311
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
(3-chloro-4,5-dimethoxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 46533935
2-[2-chloro-6-methoxy-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenoxy]acetamide
CID 43045600
(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
(3,5-dichloro-4-methoxyphenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 24513446

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (CID 55714352) is (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is COc1cc(C(=O)N2CCCC2c2ccsc2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is NRJUWNZEQIHMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-21-15-9-12(8-13(18)16(15)22-2)17(20)19-6-3-4-14(19)11-5-7-23-10-11/h5,7-10,14H,3-4,6H2,1-2H3.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 351.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 55714352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).