3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C25H31N3O3S — CID 23774924

IUPAC3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCC(C)(C)C1CCc2nc3sc(C(=O)Nc4cc(OC)cc(OC)c4)c(N)c3cc2C1
InChIInChI=1S/C25H31N3O3S/c1-6-25(2,3)15-7-8-20-14(9-15)10-19-21(26)22(32-24(19)28-20)23(29)27-16-11-17(30-4)13-18(12-16)31-5/h10-13,15H,6-9,26H2,1-5H3,(H,27,29)
InChIKeyKFBDOJJJMZOLAH-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.69
Rot. Bonds6

About 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23774924) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID23774924
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCC(C)(C)C1CCc2nc3sc(C(=O)Nc4cc(OC)cc(OC)c4)c(N)c3cc2C1
InChIInChI=1S/C25H31N3O3S/c1-6-25(2,3)15-7-8-20-14(9-15)10-19-21(26)22(32-24(19)28-20)23(29)27-16-11-17(30-4)13-18(12-16)31-5/h10-13,15H,6-9,26H2,1-5H3,(H,27,29)
InChIKeyKFBDOJJJMZOLAH-UHFFFAOYSA-N
XLogP5.69
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23774924) is 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CCC(C)(C)C1CCc2nc3sc(C(=O)Nc4cc(OC)cc(OC)c4)c(N)c3cc2C1.
What is the InChIKey of 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is KFBDOJJJMZOLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-6-25(2,3)15-7-8-20-14(9-15)10-19-21(26)22(32-24(19)28-20)23(29)27-16-11-17(30-4)13-18(12-16)31-5/h10-13,15H,6-9,26H2,1-5H3,(H,27,29).
What are the key properties of 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23774924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).