(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

C20H22ClN3OS2 — CID 158111900

IUPAC(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CC)c3)cc2Cl)N=C(N)C1(C)C
InChIInChI=1S/C20H22ClN3OS2/c1-6-7-13-8-14(11-23-10-13)16-9-15(21)17(26-16)20(4)12-27(5,25)19(2,3)18(22)24-20/h8-11H,5,12H2,1-4H3,(H2,22,24)/t20-,27?/m0/s1
InChIKeyPQQQIGUUBSTHOU-SVQMELKDSA-N
MW420.00 g/mol
LogP3.92
Rot. Bonds2

About (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 158111900) has the molecular formula C20H22ClN3OS2 and a molecular weight of 420.00 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID158111900
Molecular FormulaC20H22ClN3OS2
Molecular Weight420.00 g/mol
Exact Mass419.09
IUPAC Name(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CC)c3)cc2Cl)N=C(N)C1(C)C
InChIInChI=1S/C20H22ClN3OS2/c1-6-7-13-8-14(11-23-10-13)16-9-15(21)17(26-16)20(4)12-27(5,25)19(2,3)18(22)24-20/h8-11H,5,12H2,1-4H3,(H2,22,24)/t20-,27?/m0/s1
InChIKeyPQQQIGUUBSTHOU-SVQMELKDSA-N
XLogP3.92
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

(3S)-3-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161473519
(4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 134188292
2-amino-6-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 46863663
(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352143
(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161137235
(3S)-3-[3-fluoro-5-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 162225843
(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158484930
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
4a-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-3-amine
CID 123347257
(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 161327116
3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine
CID 161327115
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 157437602

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (CID 158111900) is (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CC)c3)cc2Cl)N=C(N)C1(C)C.
What is the InChIKey of (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is PQQQIGUUBSTHOU-SVQMELKDSA-N. The full InChI is InChI=1S/C20H22ClN3OS2/c1-6-7-13-8-14(11-23-10-13)16-9-15(21)17(26-16)20(4)12-27(5,25)19(2,3)18(22)24-20/h8-11H,5,12H2,1-4H3,(H2,22,24)/t20-,27?/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 420.00 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 158111900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).