(3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine

C26H30N2O3S2 — CID 135231615

IUPAC(3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C(/C=C\c1sc2cc(C3COC3)c(C#CC)cc2c1C)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C26H30N2O3S2/c1-7-8-18-11-20-17(3)22(32-23(20)12-21(18)19-13-31-14-19)10-9-16(2)26(6)15-33(29,30)25(4,5)24(27)28-26/h9-12,19H,2,13-15H2,1,3-6H3,(H2,27,28)/b10-9-/t26-/m0/s1
InChIKeyZAPUMJHGXLNSQP-IMHHWWNFSA-N
MW482.67 g/mol
LogP4.59
Rot. Bonds4

About (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135231615) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135231615
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name(3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C(/C=C\c1sc2cc(C3COC3)c(C#CC)cc2c1C)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C26H30N2O3S2/c1-7-8-18-11-20-17(3)22(32-23(20)12-21(18)19-13-31-14-19)10-9-16(2)26(6)15-33(29,30)25(4,5)24(27)28-26/h9-12,19H,2,13-15H2,1,3-6H3,(H2,27,28)/b10-9-/t26-/m0/s1
InChIKeyZAPUMJHGXLNSQP-IMHHWWNFSA-N
XLogP4.59
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135231615) is (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is C=C(/C=C\c1sc2cc(C3COC3)c(C#CC)cc2c1C)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is ZAPUMJHGXLNSQP-IMHHWWNFSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-7-8-18-11-20-17(3)22(32-23(20)12-21(18)19-13-31-14-19)10-9-16(2)26(6)15-33(29,30)25(4,5)24(27)28-26/h9-12,19H,2,13-15H2,1,3-6H3,(H2,27,28)/b10-9-/t26-/m0/s1.
What are the key properties of (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 482.67 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6,6-trimethyl-3-[(3Z)-4-[3-methyl-6-(oxetan-3-yl)-5-prop-1-ynyl-1-benzothiophen-2-yl]buta-1,3-dien-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135231615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).