(3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C18H22FN3O3S2 — CID 122705706

IUPAC(3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCCC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(OC)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H22FN3O3S2/c1-5-18(3)16(20)22-17(2,10-27(18,23)24)15-13(19)7-14(26-15)11-6-12(25-4)9-21-8-11/h6-9H,5,10H2,1-4H3,(H2,20,22)/t17-,18?/m0/s1
InChIKeyQRPWCQGOCVHWMV-ZENAZSQFSA-N
MW411.52 g/mol
LogP3.13
Rot. Bonds4

About (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122705706) has the molecular formula C18H22FN3O3S2 and a molecular weight of 411.52 g/mol. Its IUPAC name is (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122705706
Molecular FormulaC18H22FN3O3S2
Molecular Weight411.52 g/mol
Exact Mass411.11
IUPAC Name(3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCCC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(OC)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H22FN3O3S2/c1-5-18(3)16(20)22-17(2,10-27(18,23)24)15-13(19)7-14(26-15)11-6-12(25-4)9-21-8-11/h6-9H,5,10H2,1-4H3,(H2,20,22)/t17-,18?/m0/s1
InChIKeyQRPWCQGOCVHWMV-ZENAZSQFSA-N
XLogP3.13
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122705706) is (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CCC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(OC)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is QRPWCQGOCVHWMV-ZENAZSQFSA-N. The full InChI is InChI=1S/C18H22FN3O3S2/c1-5-18(3)16(20)22-17(2,10-27(18,23)24)15-13(19)7-14(26-15)11-6-12(25-4)9-21-8-11/h6-9H,5,10H2,1-4H3,(H2,20,22)/t17-,18?/m0/s1.
What are the key properties of (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 411.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-ethyl-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122705706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).