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

C19H19ClN4O3S2 — CID 123347257

IUPAC4a-[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
SMILESCC#Cc1cncc(-c2cc(Cl)c(C34CCCOC3S(=O)(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-3-5-12-8-13(11-22-10-12)15-9-14(20)16(28-15)19-6-4-7-27-17(19)29(25,26)24(2)18(21)23-19/h8-11,17H,4,6-7H2,1-2H3,(H2,21,23)
InChIKeyBITBGYVCMBJVEL-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.76
Rot. Bonds2

About 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

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 (PubChem CID 123347257) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4a-[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
PubChem CID123347257
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name4a-[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
SMILESCC#Cc1cncc(-c2cc(Cl)c(C34CCCOC3S(=O)(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-3-5-12-8-13(11-22-10-12)15-9-14(20)16(28-15)19-6-4-7-27-17(19)29(25,26)24(2)18(21)23-19/h8-11,17H,4,6-7H2,1-2H3,(H2,21,23)
InChIKeyBITBGYVCMBJVEL-UHFFFAOYSA-N
XLogP2.76
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4a-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-3-amine
CID 130394785
2-amino-6-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 46863663
(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
4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine
CID 123995723
(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
5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
CID 89036688
(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
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222596
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
CID 130394936
(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352146
(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-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine
CID 118527666

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#Cc1cncc(-c2cc(Cl)c(C34CCCOC3S(=O)(=O)N(C)C(N)=N4)s2)c1.
What is the InChIKey of 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?
The InChIKey is BITBGYVCMBJVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-3-5-12-8-13(11-22-10-12)15-9-14(20)16(28-15)19-6-4-7-27-17(19)29(25,26)24(2)18(21)23-19/h8-11,17H,4,6-7H2,1-2H3,(H2,21,23).
What are the key properties of 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?
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 has a molecular weight of 450.97 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).