3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione

C21H19ClFN3O2S — CID 146478778

IUPAC3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3c(F)c(CN4C(=O)CCN(C)C4=O)sc23)c1C
InChIInChI=1S/C21H19ClFN3O2S/c1-11-8-13(22)9-15(12(11)2)14-4-6-24-19-18(23)16(29-20(14)19)10-26-17(27)5-7-25(3)21(26)28/h4,6,8-9H,5,7,10H2,1-3H3
InChIKeyISDOCIZQKHQKBM-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.16
Rot. Bonds3

About 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione

3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione (PubChem CID 146478778) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione
PubChem CID146478778
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3c(F)c(CN4C(=O)CCN(C)C4=O)sc23)c1C
InChIInChI=1S/C21H19ClFN3O2S/c1-11-8-13(22)9-15(12(11)2)14-4-6-24-19-18(23)16(29-20(14)19)10-26-17(27)5-7-25(3)21(26)28/h4,6,8-9H,5,7,10H2,1-3H3
InChIKeyISDOCIZQKHQKBM-UHFFFAOYSA-N
XLogP5.16
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione (CID 146478778) is 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3c(F)c(CN4C(=O)CCN(C)C4=O)sc23)c1C.
What is the InChIKey of 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?
The InChIKey is ISDOCIZQKHQKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c1-11-8-13(22)9-15(12(11)2)14-4-6-24-19-18(23)16(29-20(14)19)10-26-17(27)5-7-25(3)21(26)28/h4,6,8-9H,5,7,10H2,1-3H3.
What are the key properties of 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?
3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione has a molecular weight of 431.92 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-chloro-2,3-dimethylphenyl)-3-fluorothieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 146478778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).