3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide

C21H18N4O3S2 — CID 3207470

IUPAC3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC
InChIInChI=1S/C21H18N4O3S2/c1-9-10(2)29-21(13(9)8-22)25-19(26)18-17(23)12-5-11-6-15(27-3)16(28-4)7-14(11)24-20(12)30-18/h5-7H,23H2,1-4H3,(H,25,26)
InChIKeyLIFGQVFZCIHISM-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.85
Rot. Bonds4

About 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide (PubChem CID 3207470) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide
PubChem CID3207470
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC
InChIInChI=1S/C21H18N4O3S2/c1-9-10(2)29-21(13(9)8-22)25-19(26)18-17(23)12-5-11-6-15(27-3)16(28-4)7-14(11)24-20(12)30-18/h5-7H,23H2,1-4H3,(H,25,26)
InChIKeyLIFGQVFZCIHISM-UHFFFAOYSA-N
XLogP4.85
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide (CID 3207470) is 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide is COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC.
What is the InChIKey of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is LIFGQVFZCIHISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-9-10(2)29-21(13(9)8-22)25-19(26)18-17(23)12-5-11-6-15(27-3)16(28-4)7-14(11)24-20(12)30-18/h5-7H,23H2,1-4H3,(H,25,26).
What are the key properties of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 3207470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).