3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide

C20H16N4OS2 — CID 1374557

IUPAC3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1sc(NC(=O)c2sc3nc4c(C)cccc4cc3c2N)c(C#N)c1C
InChIInChI=1S/C20H16N4OS2/c1-9-5-4-6-12-7-13-15(22)17(27-19(13)23-16(9)12)18(25)24-20-14(8-21)10(2)11(3)26-20/h4-7H,22H2,1-3H3,(H,24,25)
InChIKeyPDXPPKMMJUGSRO-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.14
Rot. Bonds2

About 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1374557) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID1374557
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC Name3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1sc(NC(=O)c2sc3nc4c(C)cccc4cc3c2N)c(C#N)c1C
InChIInChI=1S/C20H16N4OS2/c1-9-5-4-6-12-7-13-15(22)17(27-19(13)23-16(9)12)18(25)24-20-14(8-21)10(2)11(3)26-20/h4-7H,22H2,1-3H3,(H,24,25)
InChIKeyPDXPPKMMJUGSRO-UHFFFAOYSA-N
XLogP5.14
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide (CID 1374557) is 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide is Cc1sc(NC(=O)c2sc3nc4c(C)cccc4cc3c2N)c(C#N)c1C.
What is the InChIKey of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is PDXPPKMMJUGSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS2/c1-9-5-4-6-12-7-13-15(22)17(27-19(13)23-16(9)12)18(25)24-20-14(8-21)10(2)11(3)26-20/h4-7H,22H2,1-3H3,(H,24,25).
What are the key properties of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-8-methylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1374557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).