1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate

C51H47ClN6O14S3 — CID 160507763

IUPAC1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate
SMILESCCOC(=O)CS(C)(=O)=O.CS(=O)(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CS(=O)(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C16H13ClN2O3S.C16H14N2O4S.C14H10N2O3.C5H10O4S/c1-23(21,22)14-13(17)12-8-5-9-18-15(12)19(16(14)20)10-11-6-3-2-4-7-11;1-23(21,22)14-13(19)12-8-5-9-17-15(12)18(16(14)20)10-11-6-3-2-4-7-11;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-3-9-5(6)4-10(2,7)8/h2-9H,10H2,1H3;2-9,19H,10H2,1H3;1-8H,9H2;3-4H2,1-2H3
InChIKeyQSQGCKBIYVYUFW-UHFFFAOYSA-N
MW1099.62 g/mol
LogP5.05
Rot. Bonds11

About 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate

1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate (PubChem CID 160507763) has the molecular formula C51H47ClN6O14S3 and a molecular weight of 1099.62 g/mol. Its IUPAC name is 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate.

Molecular Properties

Compound Name1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate
PubChem CID160507763
Molecular FormulaC51H47ClN6O14S3
Molecular Weight1099.62 g/mol
Exact Mass1098.20
IUPAC Name1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate
SMILESCCOC(=O)CS(C)(=O)=O.CS(=O)(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CS(=O)(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C16H13ClN2O3S.C16H14N2O4S.C14H10N2O3.C5H10O4S/c1-23(21,22)14-13(17)12-8-5-9-18-15(12)19(16(14)20)10-11-6-3-2-4-7-11;1-23(21,22)14-13(19)12-8-5-9-17-15(12)18(16(14)20)10-11-6-3-2-4-7-11;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-3-9-5(6)4-10(2,7)8/h2-9H,10H2,1H3;2-9,19H,10H2,1H3;1-8H,9H2;3-4H2,1-2H3
InChIKeyQSQGCKBIYVYUFW-UHFFFAOYSA-N
XLogP5.05
TPSA283.83 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate with MolForge

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Related Compounds

1-Benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 158303953
1-Benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 159005838
1-Benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate
CID 159471809
2-(Benzylamino)pyridine-3-carboxylic acid;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;2-chloropyridine-3-carboxylic acid;phenylmethanamine;trichloromethyl carbonochloridate
CID 159711566
1-Benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitroso-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate
CID 160514728

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate?
The IUPAC name of 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate (CID 160507763) is 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate.
What is the SMILES notation for 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate?
The canonical SMILES for 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate is CCOC(=O)CS(C)(=O)=O.CS(=O)(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CS(=O)(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12.
What is the InChIKey of 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate?
The InChIKey is QSQGCKBIYVYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S.C16H14N2O4S.C14H10N2O3.C5H10O4S/c1-23(21,22)14-13(17)12-8-5-9-18-15(12)19(16(14)20)10-11-6-3-2-4-7-11;1-23(21,22)14-13(19)12-8-5-9-17-15(12)18(16(14)20)10-11-6-3-2-4-7-11;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-3-9-5(6)4-10(2,7)8/h2-9H,10H2,1H3;2-9,19H,10H2,1H3;1-8H,9H2;3-4H2,1-2H3.
What are the key properties of 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate?
1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate has a molecular weight of 1099.62 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate is sourced from PubChem (CID 160507763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).