acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene

C31H35N3OS — CID 143446817

IUPACacetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene
SMILESC#C.C/C1=C(\C)Sc2ccccc2/C=N\C1.C=CCC(=O)NCc1cccnc1.Cc1ccccc1
InChIInChI=1S/C12H13NS.C10H12N2O.C7H8.C2H2/c1-9-7-13-8-11-5-3-4-6-12(11)14-10(9)2;1-2-4-10(13)12-8-9-5-3-6-11-7-9;1-7-5-3-2-4-6-7;1-2/h3-6,8H,7H2,1-2H3;2-3,5-7H,1,4,8H2,(H,12,13);2-6H,1H3;1-2H/b10-9-,13-8-;;;
InChIKeyWBTCQEXTKYKXHG-YEYCKJMTSA-N
MW497.71 g/mol
LogP7.02
Rot. Bonds4

About acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene

acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene (PubChem CID 143446817) has the molecular formula C31H35N3OS and a molecular weight of 497.71 g/mol. Its IUPAC name is acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene.

Molecular Properties

Compound Nameacetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene
PubChem CID143446817
Molecular FormulaC31H35N3OS
Molecular Weight497.71 g/mol
Exact Mass497.25
IUPAC Nameacetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene
SMILESC#C.C/C1=C(\C)Sc2ccccc2/C=N\C1.C=CCC(=O)NCc1cccnc1.Cc1ccccc1
InChIInChI=1S/C12H13NS.C10H12N2O.C7H8.C2H2/c1-9-7-13-8-11-5-3-4-6-12(11)14-10(9)2;1-2-4-10(13)12-8-9-5-3-6-11-7-9;1-7-5-3-2-4-6-7;1-2/h3-6,8H,7H2,1-2H3;2-3,5-7H,1,4,8H2,(H,12,13);2-6H,1H3;1-2H/b10-9-,13-8-;;;
InChIKeyWBTCQEXTKYKXHG-YEYCKJMTSA-N
XLogP7.02
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide
CID 143446580
3-oxo-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 102234842
2-(N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1137913
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
2-(2-methylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999506
2-amino-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 55078393
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
N-(pyridin-3-ylmethyl)phenothiazine-10-carboxamide
CID 704264
N-[(4-methylphenyl)methyl]-2-phenyl-3-pyridin-3-ylpropanamide
CID 110409246
2-[(3R)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 51511934

Frequently Asked Questions

What is the IUPAC name of acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene?
The IUPAC name of acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene (CID 143446817) is acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene.
What is the SMILES notation for acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene?
The canonical SMILES for acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene is C#C.C/C1=C(\C)Sc2ccccc2/C=N\C1.C=CCC(=O)NCc1cccnc1.Cc1ccccc1.
What is the InChIKey of acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene?
The InChIKey is WBTCQEXTKYKXHG-YEYCKJMTSA-N. The full InChI is InChI=1S/C12H13NS.C10H12N2O.C7H8.C2H2/c1-9-7-13-8-11-5-3-4-6-12(11)14-10(9)2;1-2-4-10(13)12-8-9-5-3-6-11-7-9;1-7-5-3-2-4-6-7;1-2/h3-6,8H,7H2,1-2H3;2-3,5-7H,1,4,8H2,(H,12,13);2-6H,1H3;1-2H/b10-9-,13-8-;;;.
What are the key properties of acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene?
acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene has a molecular weight of 497.71 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene is sourced from PubChem (CID 143446817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).