1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone

C18H23NOS — CID 60639224

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCCn1c(C)cc(C(=O)CSCc2cccc(C)c2)c1C
InChIInChI=1S/C18H23NOS/c1-5-19-14(3)10-17(15(19)4)18(20)12-21-11-16-8-6-7-13(2)9-16/h6-10H,5,11-12H2,1-4H3
InChIKeyXTWAMYASZANQPK-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.55
Rot. Bonds6

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone (PubChem CID 60639224) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
PubChem CID60639224
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCCn1c(C)cc(C(=O)CSCc2cccc(C)c2)c1C
InChIInChI=1S/C18H23NOS/c1-5-19-14(3)10-17(15(19)4)18(20)12-21-11-16-8-6-7-13(2)9-16/h6-10H,5,11-12H2,1-4H3
InChIKeyXTWAMYASZANQPK-UHFFFAOYSA-N
XLogP4.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62766577
1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
CID 113225827
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 78907271
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 63407913
ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 52644497
1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62770404
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
N-(2-ethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 8839292
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(N-methylanilino)ethanone
CID 43226577

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone (CID 60639224) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone is CCn1c(C)cc(C(=O)CSCc2cccc(C)c2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is XTWAMYASZANQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-5-19-14(3)10-17(15(19)4)18(20)12-21-11-16-8-6-7-13(2)9-16/h6-10H,5,11-12H2,1-4H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 301.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 60639224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).