(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

C23H25ClN2O2S2 — CID 135231691

IUPAC(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
SMILESC=C(/C(Cl)=C\c1sc2ccc(C#CC)cc2c1C)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C23H25ClN2O2S2/c1-7-8-16-9-10-19-17(11-16)14(2)20(29-19)12-18(24)15(3)23(6)13-30(27,28)22(4,5)21(25)26-23/h9-12H,3,13H2,1-2,4-6H3,(H2,25,26)/b18-12+/t23-/m0/s1
InChIKeyIVLLLJPCCQQCAP-SJQUQUAPSA-N
MW461.05 g/mol
LogP5.04
Rot. Bonds3

About (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

(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 (PubChem CID 135231691) has the molecular formula C23H25ClN2O2S2 and a molecular weight of 461.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135231691
Molecular FormulaC23H25ClN2O2S2
Molecular Weight461.05 g/mol
Exact Mass460.10
IUPAC Name(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
SMILESC=C(/C(Cl)=C\c1sc2ccc(C#CC)cc2c1C)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C23H25ClN2O2S2/c1-7-8-16-9-10-19-17(11-16)14(2)20(29-19)12-18(24)15(3)23(6)13-30(27,28)22(4,5)21(25)26-23/h9-12H,3,13H2,1-2,4-6H3,(H2,25,26)/b18-12+/t23-/m0/s1
InChIKeyIVLLLJPCCQQCAP-SJQUQUAPSA-N
XLogP5.04
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C(Cl)=C\c1sc2ccc(C#CC)cc2c1C)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of (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?
The InChIKey is IVLLLJPCCQQCAP-SJQUQUAPSA-N. The full InChI is InChI=1S/C23H25ClN2O2S2/c1-7-8-16-9-10-19-17(11-16)14(2)20(29-19)12-18(24)15(3)23(6)13-30(27,28)22(4,5)21(25)26-23/h9-12H,3,13H2,1-2,4-6H3,(H2,25,26)/b18-12+/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.05 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135231691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).