N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine

C20H24N4O2S2 — CID 133433969

IUPACN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCCCN2CCS(=O)(=O)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H24N4O2S2/c1-15-22-19(21-8-5-9-24-10-12-28(25,26)13-11-24)18-17(14-27-20(18)23-15)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,21,22,23)
InChIKeyDOTNHMPCYDBNEJ-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.20
Rot. Bonds6

About N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 133433969) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID133433969
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCCCN2CCS(=O)(=O)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H24N4O2S2/c1-15-22-19(21-8-5-9-24-10-12-28(25,26)13-11-24)18-17(14-27-20(18)23-15)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,21,22,23)
InChIKeyDOTNHMPCYDBNEJ-UHFFFAOYSA-N
XLogP3.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 133433969) is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine is Cc1nc(NCCCN2CCS(=O)(=O)CC2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DOTNHMPCYDBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-15-22-19(21-8-5-9-24-10-12-28(25,26)13-11-24)18-17(14-27-20(18)23-15)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,21,22,23).
What are the key properties of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 416.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133433969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).