methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate

C24H23N3O4S — CID 42421315

IUPACmethyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccsc3)C2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-21(12-26-22(28)18-7-9-32-14-18)20-6-8-27(13-19(20)11-25-15)23(29)16-4-3-5-17(10-16)24(30)31-2/h3-5,7,9-11,14H,6,8,12-13H2,1-2H3,(H,26,28)
InChIKeyFKWYWZVGTQIGFZ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.37
Rot. Bonds5

About methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate

methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate (PubChem CID 42421315) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
PubChem CID42421315
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Namemethyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccsc3)C2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-21(12-26-22(28)18-7-9-32-14-18)20-6-8-27(13-19(20)11-25-15)23(29)16-4-3-5-17(10-16)24(30)31-2/h3-5,7,9-11,14H,6,8,12-13H2,1-2H3,(H,26,28)
InChIKeyFKWYWZVGTQIGFZ-UHFFFAOYSA-N
XLogP3.37
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
The IUPAC name of methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate (CID 42421315) is methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
The canonical SMILES for methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccsc3)C2)c1.
What is the InChIKey of methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
The InChIKey is FKWYWZVGTQIGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-21(12-26-22(28)18-7-9-32-14-18)20-6-8-27(13-19(20)11-25-15)23(29)16-4-3-5-17(10-16)24(30)31-2/h3-5,7,9-11,14H,6,8,12-13H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-methyl-5-[(thiophene-3-carbonylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate is sourced from PubChem (CID 42421315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).