phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate

C18H18N3O2S+ — CID 4746608

IUPACphenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate
SMILESC[NH+]1CCc2nc3sc(C(=O)Oc4ccccc4)c(N)c3cc2C1
InChIInChI=1S/C18H17N3O2S/c1-21-8-7-14-11(10-21)9-13-15(19)16(24-17(13)20-14)18(22)23-12-5-3-2-4-6-12/h2-6,9H,7-8,10,19H2,1H3/p+1
InChIKeyQLTVPZRLTYHNII-UHFFFAOYSA-O
MW340.43 g/mol
LogP1.67
Rot. Bonds2

About phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate

phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate (PubChem CID 4746608) has the molecular formula C18H18N3O2S+ and a molecular weight of 340.43 g/mol. Its IUPAC name is phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate
PubChem CID4746608
Molecular FormulaC18H18N3O2S+
Molecular Weight340.43 g/mol
Exact Mass340.11
IUPAC Namephenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate
SMILESC[NH+]1CCc2nc3sc(C(=O)Oc4ccccc4)c(N)c3cc2C1
InChIInChI=1S/C18H17N3O2S/c1-21-8-7-14-11(10-21)9-13-15(19)16(24-17(13)20-14)18(22)23-12-5-3-2-4-6-12/h2-6,9H,7-8,10,19H2,1H3/p+1
InChIKeyQLTVPZRLTYHNII-UHFFFAOYSA-O
XLogP1.67
TPSA69.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate?
The IUPAC name of phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate (CID 4746608) is phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate.
What is the SMILES notation for phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate?
The canonical SMILES for phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate is C[NH+]1CCc2nc3sc(C(=O)Oc4ccccc4)c(N)c3cc2C1.
What is the InChIKey of phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate?
The InChIKey is QLTVPZRLTYHNII-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O2S/c1-21-8-7-14-11(10-21)9-13-15(19)16(24-17(13)20-14)18(22)23-12-5-3-2-4-6-12/h2-6,9H,7-8,10,19H2,1H3/p+1.
What are the key properties of phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate?
phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-6-ium-2-carboxylate is sourced from PubChem (CID 4746608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).