3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C33H32N8O3S3 — CID 159661702

IUPAC3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CS1(=O)=O
InChIInChI=1S/C17H16N4OS.C16H16N4O2S2/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18;1-16(10-24(21,22)20(2)15(18)19-16)14-7-13(9-23-14)12-5-3-4-11(6-12)8-17/h3-7,10H,8H2,1-2H3,(H2,19,20);3-7,9H,10H2,1-2H3,(H2,18,19)/t17-;16-/m00/s1
InChIKeyMSWVJCBKPXZOGW-KLTJRSTASA-N
MW684.87 g/mol
LogP4.77
Rot. Bonds4

About 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 159661702) has the molecular formula C33H32N8O3S3 and a molecular weight of 684.87 g/mol. Its IUPAC name is 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID159661702
Molecular FormulaC33H32N8O3S3
Molecular Weight684.87 g/mol
Exact Mass684.18
IUPAC Name3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CS1(=O)=O
InChIInChI=1S/C17H16N4OS.C16H16N4O2S2/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18;1-16(10-24(21,22)20(2)15(18)19-16)14-7-13(9-23-14)12-5-3-4-11(6-12)8-17/h3-7,10H,8H2,1-2H3,(H2,19,20);3-7,9H,10H2,1-2H3,(H2,18,19)/t17-;16-/m00/s1
InChIKeyMSWVJCBKPXZOGW-KLTJRSTASA-N
XLogP4.77
TPSA182.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Related Compounds

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11631207
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
3-[5-[(7S)-5-amino-7-methyl-3,8-dihydro-2H-imidazo[1,2-c]pyrimidin-7-yl]thiophen-3-yl]benzonitrile
CID 15947165
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
(6S)-2-amino-6-[4-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59262406
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
CID 145461297
(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59388149
(6S)-2-amino-3,6-dimethyl-6-[4-(3-propan-2-yloxyphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59388228
(6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 70128445
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 23627211
(6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile
CID 160803979

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 159661702) is 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CS1(=O)=O.
What is the InChIKey of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is MSWVJCBKPXZOGW-KLTJRSTASA-N. The full InChI is InChI=1S/C17H16N4OS.C16H16N4O2S2/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18;1-16(10-24(21,22)20(2)15(18)19-16)14-7-13(9-23-14)12-5-3-4-11(6-12)8-17/h3-7,10H,8H2,1-2H3,(H2,19,20);3-7,9H,10H2,1-2H3,(H2,18,19)/t17-;16-/m00/s1.
What are the key properties of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 684.87 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159661702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).