(4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine

C12H20ClN2O3PS2 — CID 149043261

IUPAC(4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine
SMILESCCN(P)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(Cl)cc21
InChIInChI=1S/C12H20ClN2O3PS2/c1-3-15(19)10-8-14(5-4-6-18-2)21(16,17)12-9(10)7-11(13)20-12/h7,10H,3-6,8,19H2,1-2H3/t10-/m0/s1
InChIKeyQHZYXIZUBNZSKX-JTQLQIEISA-N
MW370.86 g/mol
LogP2.60
Rot. Bonds6

About (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine

(4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine (PubChem CID 149043261) has the molecular formula C12H20ClN2O3PS2 and a molecular weight of 370.86 g/mol. Its IUPAC name is (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine.

Molecular Properties

Compound Name(4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine
PubChem CID149043261
Molecular FormulaC12H20ClN2O3PS2
Molecular Weight370.86 g/mol
Exact Mass370.03
IUPAC Name(4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine
SMILESCCN(P)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(Cl)cc21
InChIInChI=1S/C12H20ClN2O3PS2/c1-3-15(19)10-8-14(5-4-6-18-2)21(16,17)12-9(10)7-11(13)20-12/h7,10H,3-6,8,19H2,1-2H3/t10-/m0/s1
InChIKeyQHZYXIZUBNZSKX-JTQLQIEISA-N
XLogP2.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
The IUPAC name of (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine (CID 149043261) is (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine.
What is the SMILES notation for (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
The canonical SMILES for (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine is CCN(P)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(Cl)cc21.
What is the InChIKey of (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
The InChIKey is QHZYXIZUBNZSKX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20ClN2O3PS2/c1-3-15(19)10-8-14(5-4-6-18-2)21(16,17)12-9(10)7-11(13)20-12/h7,10H,3-6,8,19H2,1-2H3/t10-/m0/s1.
What are the key properties of (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
(4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine has a molecular weight of 370.86 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-N-ethyl-2-(3-methoxypropyl)-1,1-dioxo-N-phosphanyl-3,4-dihydrothieno[3,2-e]thiazin-4-amine is sourced from PubChem (CID 149043261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).