(2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone

C16H13Cl2NO3S2 — CID 53358873

IUPAC(2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone
SMILESCCS(=O)(=O)n1c(C)c(C(=O)c2cccc(Cl)c2Cl)c2ccsc21
InChIInChI=1S/C16H13Cl2NO3S2/c1-3-24(21,22)19-9(2)13(10-7-8-23-16(10)19)15(20)11-5-4-6-12(17)14(11)18/h4-8H,3H2,1-2H3
InChIKeyADIFNEKRVCQUML-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.75
Rot. Bonds4

About (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone

(2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone (PubChem CID 53358873) has the molecular formula C16H13Cl2NO3S2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone
PubChem CID53358873
Molecular FormulaC16H13Cl2NO3S2
Molecular Weight402.32 g/mol
Exact Mass400.97
IUPAC Name(2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone
SMILESCCS(=O)(=O)n1c(C)c(C(=O)c2cccc(Cl)c2Cl)c2ccsc21
InChIInChI=1S/C16H13Cl2NO3S2/c1-3-24(21,22)19-9(2)13(10-7-8-23-16(10)19)15(20)11-5-4-6-12(17)14(11)18/h4-8H,3H2,1-2H3
InChIKeyADIFNEKRVCQUML-UHFFFAOYSA-N
XLogP4.75
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone?
The IUPAC name of (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone (CID 53358873) is (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone?
The canonical SMILES for (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone is CCS(=O)(=O)n1c(C)c(C(=O)c2cccc(Cl)c2Cl)c2ccsc21.
What is the InChIKey of (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone?
The InChIKey is ADIFNEKRVCQUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S2/c1-3-24(21,22)19-9(2)13(10-7-8-23-16(10)19)15(20)11-5-4-6-12(17)14(11)18/h4-8H,3H2,1-2H3.
What are the key properties of (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone?
(2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone has a molecular weight of 402.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-(6-ethylsulfonyl-5-methylthieno[2,3-b]pyrrol-4-yl)methanone is sourced from PubChem (CID 53358873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).