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

C22H20ClFN6O2S2 — CID 118424783

IUPAC(5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cnn(C)c5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C22H20ClFN6O2S2/c1-22(11-34(31,32)30(3)21(25)28-22)20-17(23)15-6-7-26-18(19(15)33-20)14-5-4-12(8-16(14)24)13-9-27-29(2)10-13/h4-10H,11H2,1-3H3,(H2,25,28)/t22-/m0/s1
InChIKeyUMAJNBHBWFJCOR-QFIPXVFZSA-N
MW519.03 g/mol
LogP3.96
Rot. Bonds3

About (5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424783) has the molecular formula C22H20ClFN6O2S2 and a molecular weight of 519.03 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424783
Molecular FormulaC22H20ClFN6O2S2
Molecular Weight519.03 g/mol
Exact Mass518.08
IUPAC Name(5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cnn(C)c5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C22H20ClFN6O2S2/c1-22(11-34(31,32)30(3)21(25)28-22)20-17(23)15-6-7-26-18(19(15)33-20)14-5-4-12(8-16(14)24)13-9-27-29(2)10-13/h4-10H,11H2,1-3H3,(H2,25,28)/t22-/m0/s1
InChIKeyUMAJNBHBWFJCOR-QFIPXVFZSA-N
XLogP3.96
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-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-(1,3-thiazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424785
5-[3-fluoro-5-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123892478
5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123818580
(5S)-5-[3-fluoro-5-(2-imidazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74221920
(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118409758
4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one
CID 123549446
(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 134480301
(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 147895243
(5S)-5-[3-chloro-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406552
tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118424744
(5S)-5-[3-chloro-5-(1H-inden-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 147681325
5-[3-chloro-5-(5-phenyl-1H-pyrrol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123332386

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424783) is (5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cnn(C)c5)cc4F)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-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 UMAJNBHBWFJCOR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S2/c1-22(11-34(31,32)30(3)21(25)28-22)20-17(23)15-6-7-26-18(19(15)33-20)14-5-4-12(8-16(14)24)13-9-27-29(2)10-13/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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 519.03 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-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 118424783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).