3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide

C27H28N4OS — CID 20866560

IUPAC3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c(C)c1
InChIInChI=1S/C27H28N4OS/c1-16-11-17(2)24(18(3)12-16)30-26(32)25-23(28)21-13-20-15-31(14-19-7-5-4-6-8-19)10-9-22(20)29-27(21)33-25/h4-8,11-13H,9-10,14-15,28H2,1-3H3,(H,30,32)
InChIKeyDWFYCGQYBTWPIY-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.61
Rot. Bonds4

About 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide

3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide (PubChem CID 20866560) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
PubChem CID20866560
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c(C)c1
InChIInChI=1S/C27H28N4OS/c1-16-11-17(2)24(18(3)12-16)30-26(32)25-23(28)21-13-20-15-31(14-19-7-5-4-6-8-19)10-9-22(20)29-27(21)33-25/h4-8,11-13H,9-10,14-15,28H2,1-3H3,(H,30,32)
InChIKeyDWFYCGQYBTWPIY-UHFFFAOYSA-N
XLogP5.61
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The IUPAC name of 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide (CID 20866560) is 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide is Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c(C)c1.
What is the InChIKey of 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The InChIKey is DWFYCGQYBTWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-16-11-17(2)24(18(3)12-16)30-26(32)25-23(28)21-13-20-15-31(14-19-7-5-4-6-8-19)10-9-22(20)29-27(21)33-25/h4-8,11-13H,9-10,14-15,28H2,1-3H3,(H,30,32).
What are the key properties of 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-benzyl-N-(2,4,6-trimethylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide is sourced from PubChem (CID 20866560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).