N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide

C22H20N2O2S2 — CID 9091901

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)c2cc3sc4ccccc4c3s2)c1C
InChIInChI=1S/C22H20N2O2S2/c1-13-7-6-9-16(14(13)2)23-20(25)12-24(3)22(26)19-11-18-21(28-19)15-8-4-5-10-17(15)27-18/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeyOIKRZUHHDWZLLM-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.44
Rot. Bonds4

About N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide (PubChem CID 9091901) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide
PubChem CID9091901
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)c2cc3sc4ccccc4c3s2)c1C
InChIInChI=1S/C22H20N2O2S2/c1-13-7-6-9-16(14(13)2)23-20(25)12-24(3)22(26)19-11-18-21(28-19)15-8-4-5-10-17(15)27-18/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeyOIKRZUHHDWZLLM-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide (CID 9091901) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide is Cc1cccc(NC(=O)CN(C)C(=O)c2cc3sc4ccccc4c3s2)c1C.
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide?
The InChIKey is OIKRZUHHDWZLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-13-7-6-9-16(14(13)2)23-20(25)12-24(3)22(26)19-11-18-21(28-19)15-8-4-5-10-17(15)27-18/h4-11H,12H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide is sourced from PubChem (CID 9091901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).