5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile

C17H17ClN4O2S2 — CID 89095374

IUPAC5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(C#N)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H17ClN4O2S2/c1-16(2)15(20)22-17(3,9-26(16,23)24)14-12(18)5-13(25-14)11-4-10(6-19)7-21-8-11/h4-5,7-8H,9H2,1-3H3,(H2,20,22)/t17-/m0/s1
InChIKeyUFENPTPCZBUEGF-KRWDZBQOSA-N
MW408.94 g/mol
LogP3.11
Rot. Bonds2

About 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile

5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (PubChem CID 89095374) has the molecular formula C17H17ClN4O2S2 and a molecular weight of 408.94 g/mol. Its IUPAC name is 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
PubChem CID89095374
Molecular FormulaC17H17ClN4O2S2
Molecular Weight408.94 g/mol
Exact Mass408.05
IUPAC Name5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(C#N)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H17ClN4O2S2/c1-16(2)15(20)22-17(3,9-26(16,23)24)14-12(18)5-13(25-14)11-4-10(6-19)7-21-8-11/h4-5,7-8H,9H2,1-3H3,(H2,20,22)/t17-/m0/s1
InChIKeyUFENPTPCZBUEGF-KRWDZBQOSA-N
XLogP3.11
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (CID 89095374) is 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is CC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(C#N)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The InChIKey is UFENPTPCZBUEGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2/c1-16(2)15(20)22-17(3,9-26(16,23)24)14-12(18)5-13(25-14)11-4-10(6-19)7-21-8-11/h4-5,7-8H,9H2,1-3H3,(H2,20,22)/t17-/m0/s1.
What are the key properties of 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile has a molecular weight of 408.94 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89095374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).