(2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide

C18H20N2OS — CID 5409705

IUPAC(2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
SMILESCN1/C(=C/C(=O)Nc2cccs2)c2ccccc2CC1(C)C
InChIInChI=1S/C18H20N2OS/c1-18(2)12-13-7-4-5-8-14(13)15(20(18)3)11-16(21)19-17-9-6-10-22-17/h4-11H,12H2,1-3H3,(H,19,21)/b15-11+
InChIKeyQQUUCEXIWQGDKH-RVDMUPIBSA-N
MW312.44 g/mol
LogP3.99
Rot. Bonds2

About (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide

(2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide (PubChem CID 5409705) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
PubChem CID5409705
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
SMILESCN1/C(=C/C(=O)Nc2cccs2)c2ccccc2CC1(C)C
InChIInChI=1S/C18H20N2OS/c1-18(2)12-13-7-4-5-8-14(13)15(20(18)3)11-16(21)19-17-9-6-10-22-17/h4-11H,12H2,1-3H3,(H,19,21)/b15-11+
InChIKeyQQUUCEXIWQGDKH-RVDMUPIBSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The IUPAC name of (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide (CID 5409705) is (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide.
What is the SMILES notation for (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The canonical SMILES for (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide is CN1/C(=C/C(=O)Nc2cccs2)c2ccccc2CC1(C)C.
What is the InChIKey of (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The InChIKey is QQUUCEXIWQGDKH-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-18(2)12-13-7-4-5-8-14(13)15(20(18)3)11-16(21)19-17-9-6-10-22-17/h4-11H,12H2,1-3H3,(H,19,21)/b15-11+.
What are the key properties of (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
(2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide has a molecular weight of 312.44 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide is sourced from PubChem (CID 5409705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).