(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

C23H20ClFN4O3S2 — CID 118424796

IUPAC(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
SMILESCc1occc1-c1ccc(-c2nccc3c(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1
InChIInChI=1S/C23H20ClFN4O3S2/c1-12-14(7-9-32-12)13-4-5-15(17(25)10-13)19-20-16(6-8-27-19)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)/t23-/m0/s1
InChIKeyFLBURUDRKSFKLP-QHCPKHFHSA-N
MW519.02 g/mol
LogP5.13
Rot. Bonds3

About (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

(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 (PubChem CID 118424796) has the molecular formula C23H20ClFN4O3S2 and a molecular weight of 519.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118424796
Molecular FormulaC23H20ClFN4O3S2
Molecular Weight519.02 g/mol
Exact Mass518.06
IUPAC Name(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
SMILESCc1occc1-c1ccc(-c2nccc3c(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1
InChIInChI=1S/C23H20ClFN4O3S2/c1-12-14(7-9-32-12)13-4-5-15(17(25)10-13)19-20-16(6-8-27-19)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)/t23-/m0/s1
InChIKeyFLBURUDRKSFKLP-QHCPKHFHSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1occc1-c1ccc(-c2nccc3c(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1.
What is the InChIKey of (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?
The InChIKey is FLBURUDRKSFKLP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S2/c1-12-14(7-9-32-12)13-4-5-15(17(25)10-13)19-20-16(6-8-27-19)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)/t23-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 118424796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).