methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate

C26H21FN4O4S — CID 4108544

IUPACmethyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
SMILESCOC(=O)C1=CC(=O)N2C(N)=C(C#N)C(c3ccc(F)cc3)C(C(=O)Nc3ccc(C)c(C)c3)=C2S1
InChIInChI=1S/C26H21FN4O4S/c1-13-4-9-17(10-14(13)2)30-24(33)22-21(15-5-7-16(27)8-6-15)18(12-28)23(29)31-20(32)11-19(26(34)35-3)36-25(22)31/h4-11,21H,29H2,1-3H3,(H,30,33)
InChIKeyURAVRHWJCXRALC-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.72
Rot. Bonds4

About methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate

methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate (PubChem CID 4108544) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
PubChem CID4108544
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC Namemethyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
SMILESCOC(=O)C1=CC(=O)N2C(N)=C(C#N)C(c3ccc(F)cc3)C(C(=O)Nc3ccc(C)c(C)c3)=C2S1
InChIInChI=1S/C26H21FN4O4S/c1-13-4-9-17(10-14(13)2)30-24(33)22-21(15-5-7-16(27)8-6-15)18(12-28)23(29)31-20(32)11-19(26(34)35-3)36-25(22)31/h4-11,21H,29H2,1-3H3,(H,30,33)
InChIKeyURAVRHWJCXRALC-UHFFFAOYSA-N
XLogP3.72
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate with MolForge

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Related Compounds

methyl 6-amino-7-cyano-9-(dimethylcarbamoyl)-4-oxo-8-phenyl-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
CID 4063488
methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720446
9-O-ethyl 2-O-methyl (8S)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
CID 2722084
9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
CID 2722085
methyl 6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-9-(dimethylcarbamoyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
CID 4563983
methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720427
methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
CID 829614
(7S)-5-amino-7-(4-chlorophenyl)-6-cyano-N-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 2090135
dimethyl 6-amino-5-cyano-1-[2-methyl-4-(propanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642095
methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 4874173
methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
CID 2720250
dimethyl 6-amino-5-cyano-1-[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644192

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate?
The IUPAC name of methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate (CID 4108544) is methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate.
What is the SMILES notation for methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate?
The canonical SMILES for methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate is COC(=O)C1=CC(=O)N2C(N)=C(C#N)C(c3ccc(F)cc3)C(C(=O)Nc3ccc(C)c(C)c3)=C2S1.
What is the InChIKey of methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate?
The InChIKey is URAVRHWJCXRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c1-13-4-9-17(10-14(13)2)30-24(33)22-21(15-5-7-16(27)8-6-15)18(12-28)23(29)31-20(32)11-19(26(34)35-3)36-25(22)31/h4-11,21H,29H2,1-3H3,(H,30,33).
What are the key properties of methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate?
methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate is sourced from PubChem (CID 4108544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).