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

C23H24N2O3S2 — CID 122647829

IUPAC(3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1OC)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C23H24N2O3S2/c1-6-7-14-10-16-17-11-15(8-9-19(17)29-20(16)12-18(14)28-5)23(4)13-30(26,27)22(2,3)21(24)25-23/h8-12H,13H2,1-5H3,(H2,24,25)/t23-/m0/s1
InChIKeyBFDXYUXFRDFJHX-QHCPKHFHSA-N
MW440.59 g/mol
LogP4.21
Rot. Bonds2

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

(3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122647829) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3R)-3-(7-methoxy-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-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122647829
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name(3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1OC)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C23H24N2O3S2/c1-6-7-14-10-16-17-11-15(8-9-19(17)29-20(16)12-18(14)28-5)23(4)13-30(26,27)22(2,3)21(24)25-23/h8-12H,13H2,1-5H3,(H2,24,25)/t23-/m0/s1
InChIKeyBFDXYUXFRDFJHX-QHCPKHFHSA-N
XLogP4.21
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
CID 122647713
(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
CID 122647778
(3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135222127
3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123696947
(3S)-3-[3-chloro-5-(8-methoxyimidazo[1,2-a]pyridin-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095108
(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
CID 122647714
(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122647722
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924
(3R)-3-[(3E)-3-fluoro-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135231730
(3R)-3-[(3E)-3-chloro-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135231691
(4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine
CID 122641640
6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine
CID 145175063

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-methoxy-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-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122647829) is (3R)-3-(7-methoxy-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-methoxy-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-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#Cc1cc2c(cc1OC)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12.
What is the InChIKey of (3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is BFDXYUXFRDFJHX-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-6-7-14-10-16-17-11-15(8-9-19(17)29-20(16)12-18(14)28-5)23(4)13-30(26,27)22(2,3)21(24)25-23/h8-12H,13H2,1-5H3,(H2,24,25)/t23-/m0/s1.
What are the key properties of (3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 440.59 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).