3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile

C20H22ClN3O4S2 — CID 90137909

IUPAC3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
SMILESCOCC1(COC)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H22ClN3O4S2/c1-19(12-30(25,26)20(10-27-2,11-28-3)18(23)24-19)17-15(21)8-16(29-17)14-6-4-5-13(7-14)9-22/h4-8H,10-12H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyJINCEVSAACSHAP-IBGZPJMESA-N
MW468.00 g/mol
LogP2.97
Rot. Bonds6

About 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile

3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile (PubChem CID 90137909) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
PubChem CID90137909
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC Name3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
SMILESCOCC1(COC)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H22ClN3O4S2/c1-19(12-30(25,26)20(10-27-2,11-28-3)18(23)24-19)17-15(21)8-16(29-17)14-6-4-5-13(7-14)9-22/h4-8H,10-12H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyJINCEVSAACSHAP-IBGZPJMESA-N
XLogP2.97
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile (CID 90137909) is 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile is COCC1(COC)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
The InChIKey is JINCEVSAACSHAP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-19(12-30(25,26)20(10-27-2,11-28-3)18(23)24-19)17-15(21)8-16(29-17)14-6-4-5-13(7-14)9-22/h4-8H,10-12H2,1-3H3,(H2,23,24)/t19-/m0/s1.
What are the key properties of 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile has a molecular weight of 468.00 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 90137909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).