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

C22H20ClFN6O3S2 — CID 118424786

IUPAC(5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cnn(-c2ccc(-c3nccc4c(Cl)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)c(F)c2)c1
InChIInChI=1S/C22H20ClFN6O3S2/c1-22(11-35(31,32)29(2)21(25)28-22)20-17(23)15-6-7-26-18(19(15)34-20)14-5-4-12(8-16(14)24)30-10-13(33-3)9-27-30/h4-10H,11H2,1-3H3,(H2,25,28)/t22-/m0/s1
InChIKeyUZQRFUYYBXHESD-QFIPXVFZSA-N
MW535.03 g/mol
LogP3.76
Rot. Bonds4

About (5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-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-(4-methoxypyrazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424786) has the molecular formula C22H20ClFN6O3S2 and a molecular weight of 535.03 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-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-(4-methoxypyrazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424786
Molecular FormulaC22H20ClFN6O3S2
Molecular Weight535.03 g/mol
Exact Mass534.07
IUPAC Name(5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cnn(-c2ccc(-c3nccc4c(Cl)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)c(F)c2)c1
InChIInChI=1S/C22H20ClFN6O3S2/c1-22(11-35(31,32)29(2)21(25)28-22)20-17(23)15-6-7-26-18(19(15)34-20)14-5-4-12(8-16(14)24)30-10-13(33-3)9-27-30/h4-10H,11H2,1-3H3,(H2,25,28)/t22-/m0/s1
InChIKeyUZQRFUYYBXHESD-QFIPXVFZSA-N
XLogP3.76
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-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-(4-methoxypyrazol-1-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-(4-methoxypyrazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424786) is (5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-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-(4-methoxypyrazol-1-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-(4-methoxypyrazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is COc1cnn(-c2ccc(-c3nccc4c(Cl)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)c(F)c2)c1.
What is the InChIKey of (5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-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 UZQRFUYYBXHESD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20ClFN6O3S2/c1-22(11-35(31,32)29(2)21(25)28-22)20-17(23)15-6-7-26-18(19(15)34-20)14-5-4-12(8-16(14)24)30-10-13(33-3)9-27-30/h4-10H,11H2,1-3H3,(H2,25,28)/t22-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-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-(4-methoxypyrazol-1-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 535.03 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-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 118424786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).