5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C23H20ClFN4O3S2 — CID 123230971

IUPAC5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1cocc1-c1ccc(-c2nccc3c(Cl)c(C4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1
InChIInChI=1S/C23H20ClFN4O3S2/c1-12-9-32-10-16(12)13-4-5-14(17(25)8-13)19-20-15(6-7-27-19)18(24)21(33-20)23(2)11-34(30,31)29(3)22(26)28-23/h4-10H,11H2,1-3H3,(H2,26,28)
InChIKeyCVMCZZLOPFZYSJ-UHFFFAOYSA-N
MW519.02 g/mol
LogP5.13
Rot. Bonds3

About 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 123230971) has the molecular formula C23H20ClFN4O3S2 and a molecular weight of 519.02 g/mol. Its IUPAC name is 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID123230971
Molecular FormulaC23H20ClFN4O3S2
Molecular Weight519.02 g/mol
Exact Mass518.06
IUPAC Name5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1cocc1-c1ccc(-c2nccc3c(Cl)c(C4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1
InChIInChI=1S/C23H20ClFN4O3S2/c1-12-9-32-10-16(12)13-4-5-14(17(25)8-13)19-20-15(6-7-27-19)18(24)21(33-20)23(2)11-34(30,31)29(3)22(26)28-23/h4-10H,11H2,1-3H3,(H2,26,28)
InChIKeyCVMCZZLOPFZYSJ-UHFFFAOYSA-N
XLogP5.13
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

(5S)-5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222347
(5S,8S)-8-[3-chloro-5-[2-(furan-3-yl)-4-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419896
(5R,8S)-8-[3-chloro-5-[2-(furan-3-yl)-4-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419921
(5S)-5-[3-chloro-7-[4-(1,3-oxazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424771
(5S)-5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424780
(5S)-5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424781
(5S)-5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424796
5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123417516
5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123695668
5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123815745
5-[3-Chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134480117
5-[3-Chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134480242

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 123230971) is 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is Cc1cocc1-c1ccc(-c2nccc3c(Cl)c(C4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1.
What is the InChIKey of 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is CVMCZZLOPFZYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S2/c1-12-9-32-10-16(12)13-4-5-14(17(25)8-13)19-20-15(6-7-27-19)18(24)21(33-20)23(2)11-34(30,31)29(3)22(26)28-23/h4-10H,11H2,1-3H3,(H2,26,28).
What are the key properties of 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 519.02 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-7-[2-fluoro-4-(4-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 123230971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).