(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C14H16FN3O3S2 — CID 118409758

IUPAC(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cccc2c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)sc12
InChIInChI=1S/C14H16FN3O3S2/c1-14(7-23(19,20)18(2)13(16)17-14)12-10(15)8-5-4-6-9(21-3)11(8)22-12/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyPNKDEEZMPGERRU-AWEZNQCLSA-N
MW357.43 g/mol
LogP1.85
Rot. Bonds2

About (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118409758) has the molecular formula C14H16FN3O3S2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118409758
Molecular FormulaC14H16FN3O3S2
Molecular Weight357.43 g/mol
Exact Mass357.06
IUPAC Name(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cccc2c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)sc12
InChIInChI=1S/C14H16FN3O3S2/c1-14(7-23(19,20)18(2)13(16)17-14)12-10(15)8-5-4-6-9(21-3)11(8)22-12/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyPNKDEEZMPGERRU-AWEZNQCLSA-N
XLogP1.85
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

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
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
(5R)-5-(2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118566166
5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 75629884
(5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 149459238
(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352146
5-[3-fluoro-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123996220
2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone
CID 159878334
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (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) is (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is COc1cccc2c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)sc12.
What is the InChIKey of (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is PNKDEEZMPGERRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16FN3O3S2/c1-14(7-23(19,20)18(2)13(16)17-14)12-10(15)8-5-4-6-9(21-3)11(8)22-12/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m0/s1.
What are the key properties of (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 357.43 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 118409758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).