(2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone

C22H17Cl2NOS — CID 50899680

IUPAC(2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCc1cc2cc(C(=O)c3cccc(Cl)c3Cl)sc2n1CCc1ccccc1
InChIInChI=1S/C22H17Cl2NOS/c1-14-12-16-13-19(21(26)17-8-5-9-18(23)20(17)24)27-22(16)25(14)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3
InChIKeyWTRYALJXWYZDLC-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.79
Rot. Bonds5

About (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone

(2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone (PubChem CID 50899680) has the molecular formula C22H17Cl2NOS and a molecular weight of 414.36 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
PubChem CID50899680
Molecular FormulaC22H17Cl2NOS
Molecular Weight414.36 g/mol
Exact Mass413.04
IUPAC Name(2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCc1cc2cc(C(=O)c3cccc(Cl)c3Cl)sc2n1CCc1ccccc1
InChIInChI=1S/C22H17Cl2NOS/c1-14-12-16-13-19(21(26)17-8-5-9-18(23)20(17)24)27-22(16)25(14)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3
InChIKeyWTRYALJXWYZDLC-UHFFFAOYSA-N
XLogP6.79
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone (CID 50899680) is (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone is Cc1cc2cc(C(=O)c3cccc(Cl)c3Cl)sc2n1CCc1ccccc1.
What is the InChIKey of (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The InChIKey is WTRYALJXWYZDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NOS/c1-14-12-16-13-19(21(26)17-8-5-9-18(23)20(17)24)27-22(16)25(14)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
(2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone has a molecular weight of 414.36 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[5-methyl-6-(2-phenylethyl)thieno[2,3-b]pyrrol-2-yl]methanone is sourced from PubChem (CID 50899680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).