1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C20H22N2O2S2 — CID 2419107

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc(-c3ccccc3)cs2)c1C
InChIInChI=1S/C20H22N2O2S2/c1-14-11-17(15(2)22(14)9-10-24-3)19(23)13-26-20-21-18(12-25-20)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeySSNUOZZUMJOPPI-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.85
Rot. Bonds8

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 2419107) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID2419107
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc(-c3ccccc3)cs2)c1C
InChIInChI=1S/C20H22N2O2S2/c1-14-11-17(15(2)22(14)9-10-24-3)19(23)13-26-20-21-18(12-25-20)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeySSNUOZZUMJOPPI-UHFFFAOYSA-N
XLogP4.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 2086090
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((4-methylquinolin-2-yl)thio)ethanone
CID 2200149
2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-4,6-dimethylnicotinonitrile
CID 2200612
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2200749
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2410453
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2620992
2-[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2999094
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 8088850
Thiazolyl derivative, 4
CID 10087138
3-allyl-2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2132623
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(quinolin-2-ylthio)ethanone
CID 2241416
2-[2-[1-(3-Methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2562738

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 2419107) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone is COCCn1c(C)cc(C(=O)CSc2nc(-c3ccccc3)cs2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is SSNUOZZUMJOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-14-11-17(15(2)22(14)9-10-24-3)19(23)13-26-20-21-18(12-25-20)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 386.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2419107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).