ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate

C27H26N4O3S — CID 45032055

IUPACethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2
InChIInChI=1S/C27H26N4O3S/c1-2-34-27(33)22-10-6-7-11-24(22)29-25(32)18-35-26-20(15-28)14-21-17-31(13-12-23(21)30-26)16-19-8-4-3-5-9-19/h3-11,14H,2,12-13,16-18H2,1H3,(H,29,32)
InChIKeyBOUDNXKNEZFCAT-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.42
Rot. Bonds8

About ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 45032055) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID45032055
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Nameethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2
InChIInChI=1S/C27H26N4O3S/c1-2-34-27(33)22-10-6-7-11-24(22)29-25(32)18-35-26-20(15-28)14-21-17-31(13-12-23(21)30-26)16-19-8-4-3-5-9-19/h3-11,14H,2,12-13,16-18H2,1H3,(H,29,32)
InChIKeyBOUDNXKNEZFCAT-UHFFFAOYSA-N
XLogP4.42
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 930508
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 1086232
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 23611290
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
CID 163325539
methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374306
ethyl 2-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 3192182
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5084092
ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 43996459
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23861164
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 45032055) is ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2.
What is the InChIKey of ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is BOUDNXKNEZFCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-2-34-27(33)22-10-6-7-11-24(22)29-25(32)18-35-26-20(15-28)14-21-17-31(13-12-23(21)30-26)16-19-8-4-3-5-9-19/h3-11,14H,2,12-13,16-18H2,1H3,(H,29,32).
What are the key properties of ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 486.60 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 45032055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).