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

C15H16ClN5OS2 — CID 130394785

IUPAC4a-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-3-amine
SMILESCN1SC2OCCCC2(c2sc(-c3cncnc3)cc2Cl)N=C1N
InChIInChI=1S/C15H16ClN5OS2/c1-21-14(17)20-15(3-2-4-22-13(15)24-21)12-10(16)5-11(23-12)9-6-18-8-19-7-9/h5-8,13H,2-4H2,1H3,(H2,17,20)
InChIKeyAJPZXJLBZSFDHL-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.10
Rot. Bonds2

About 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

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 (PubChem CID 130394785) has the molecular formula C15H16ClN5OS2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4a-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-3-amine
PubChem CID130394785
Molecular FormulaC15H16ClN5OS2
Molecular Weight381.91 g/mol
Exact Mass381.05
IUPAC Name4a-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-3-amine
SMILESCN1SC2OCCCC2(c2sc(-c3cncnc3)cc2Cl)N=C1N
InChIInChI=1S/C15H16ClN5OS2/c1-21-14(17)20-15(3-2-4-22-13(15)24-21)12-10(16)5-11(23-12)9-6-18-8-19-7-9/h5-8,13H,2-4H2,1H3,(H2,17,20)
InChIKeyAJPZXJLBZSFDHL-UHFFFAOYSA-N
XLogP3.10
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1SC2OCCCC2(c2sc(-c3cncnc3)cc2Cl)N=C1N.
What is the InChIKey of 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?
The InChIKey is AJPZXJLBZSFDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5OS2/c1-21-14(17)20-15(3-2-4-22-13(15)24-21)12-10(16)5-11(23-12)9-6-18-8-19-7-9/h5-8,13H,2-4H2,1H3,(H2,17,20).
What are the key properties of 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?
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 has a molecular weight of 381.91 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).