1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone

C24H25Cl2NOS — CID 160949571

IUPAC1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1C(=O)CC1(C)CSC1
InChIInChI=1S/C24H25Cl2NOS/c1-15-6-16(4-5-20(15)22(28)11-23(2)13-29-14-23)21-10-24(3,12-27-21)17-7-18(25)9-19(26)8-17/h4-9H,10-14H2,1-3H3
InChIKeySVONWGHHEJTBBK-UHFFFAOYSA-N
MW446.44 g/mol
LogP6.78
Rot. Bonds5

About 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone

1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone (PubChem CID 160949571) has the molecular formula C24H25Cl2NOS and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
PubChem CID160949571
Molecular FormulaC24H25Cl2NOS
Molecular Weight446.44 g/mol
Exact Mass445.10
IUPAC Name1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1C(=O)CC1(C)CSC1
InChIInChI=1S/C24H25Cl2NOS/c1-15-6-16(4-5-20(15)22(28)11-23(2)13-29-14-23)21-10-24(3,12-27-21)17-7-18(25)9-19(26)8-17/h4-9H,10-14H2,1-3H3
InChIKeySVONWGHHEJTBBK-UHFFFAOYSA-N
XLogP6.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
The IUPAC name of 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone (CID 160949571) is 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
The canonical SMILES for 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone is Cc1cc(C2=NCC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1C(=O)CC1(C)CSC1.
What is the InChIKey of 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
The InChIKey is SVONWGHHEJTBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NOS/c1-15-6-16(4-5-20(15)22(28)11-23(2)13-29-14-23)21-10-24(3,12-27-21)17-7-18(25)9-19(26)8-17/h4-9H,10-14H2,1-3H3.
What are the key properties of 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone has a molecular weight of 446.44 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone is sourced from PubChem (CID 160949571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).