(3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C25H26N2O2S2 — CID 122647916

IUPAC(3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C1CC1)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C25H26N2O2S2/c1-5-6-16-11-19-20-12-17(25(4)14-31(28,29)24(2,3)23(26)27-25)9-10-21(20)30-22(19)13-18(16)15-7-8-15/h9-13,15H,7-8,14H2,1-4H3,(H2,26,27)/t25-/m0/s1
InChIKeyBZTQRRLQITVOTG-VWLOTQADSA-N
MW450.63 g/mol
LogP5.08
Rot. Bonds2

About (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122647916) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122647916
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC Name(3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C1CC1)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C25H26N2O2S2/c1-5-6-16-11-19-20-12-17(25(4)14-31(28,29)24(2,3)23(26)27-25)9-10-21(20)30-22(19)13-18(16)15-7-8-15/h9-13,15H,7-8,14H2,1-4H3,(H2,26,27)/t25-/m0/s1
InChIKeyBZTQRRLQITVOTG-VWLOTQADSA-N
XLogP5.08
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122647916) is (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#Cc1cc2c(cc1C1CC1)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12.
What is the InChIKey of (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is BZTQRRLQITVOTG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-5-6-16-11-19-20-12-17(25(4)14-31(28,29)24(2,3)23(26)27-25)9-10-21(20)30-22(19)13-18(16)15-7-8-15/h9-13,15H,7-8,14H2,1-4H3,(H2,26,27)/t25-/m0/s1.
What are the key properties of (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 450.63 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-cyclopropyl-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).