benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate

C25H22N4O3S — CID 155808556

IUPACbenzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate
SMILESNc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)CN(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C25H22N4O3S/c26-21-19-13-17-14-29(25(31)32-15-16-7-3-1-4-8-16)12-11-20(17)28-24(19)33-22(21)23(30)27-18-9-5-2-6-10-18/h1-10,13H,11-12,14-15,26H2,(H,27,30)
InChIKeyLBCUPRGLFIMDFK-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.83
Rot. Bonds4

About benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate

benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate (PubChem CID 155808556) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate
PubChem CID155808556
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Namebenzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate
SMILESNc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)CN(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C25H22N4O3S/c26-21-19-13-17-14-29(25(31)32-15-16-7-3-1-4-8-16)12-11-20(17)28-24(19)33-22(21)23(30)27-18-9-5-2-6-10-18/h1-10,13H,11-12,14-15,26H2,(H,27,30)
InChIKeyLBCUPRGLFIMDFK-UHFFFAOYSA-N
XLogP4.83
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate with MolForge

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Related Compounds

3-amino-N-phenyl-6-propan-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866580
3-amino-6-methyl-N-(3-methylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866592
tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate
CID 46909294
benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
CID 10885806
benzyl 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 138492194
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 839017
6-amino-N-pyridin-4-yl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 21232440
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
3-amino-N-(3-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23803874
3-amino-6-ethoxy-N-phenylthieno[2,3-b]quinoline-2-carboxamide
CID 1156787
benzyl 2-sulfamoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 22406958

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate?
The IUPAC name of benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate (CID 155808556) is benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate.
What is the SMILES notation for benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate?
The canonical SMILES for benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate is Nc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)CN(C(=O)OCc1ccccc1)CC3.
What is the InChIKey of benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate?
The InChIKey is LBCUPRGLFIMDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c26-21-19-13-17-14-29(25(31)32-15-16-7-3-1-4-8-16)12-11-20(17)28-24(19)33-22(21)23(30)27-18-9-5-2-6-10-18/h1-10,13H,11-12,14-15,26H2,(H,27,30).
What are the key properties of benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate?
benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate is sourced from PubChem (CID 155808556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).