ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate

C22H21NO2S3 — CID 16732820

IUPACethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate
SMILESCCOC(=O)C(=C1SCCCS1)c1cc(-c2cccs2)nc2ccc(C)cc12
InChIInChI=1S/C22H21NO2S3/c1-3-25-21(24)20(22-27-10-5-11-28-22)16-13-18(19-6-4-9-26-19)23-17-8-7-14(2)12-15(16)17/h4,6-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyBSMLRJYJTXLLDD-UHFFFAOYSA-N
MW427.62 g/mol
LogP6.37
Rot. Bonds4

About ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate

ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate (PubChem CID 16732820) has the molecular formula C22H21NO2S3 and a molecular weight of 427.62 g/mol. Its IUPAC name is ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate
PubChem CID16732820
Molecular FormulaC22H21NO2S3
Molecular Weight427.62 g/mol
Exact Mass427.07
IUPAC Nameethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate
SMILESCCOC(=O)C(=C1SCCCS1)c1cc(-c2cccs2)nc2ccc(C)cc12
InChIInChI=1S/C22H21NO2S3/c1-3-25-21(24)20(22-27-10-5-11-28-22)16-13-18(19-6-4-9-26-19)23-17-8-7-14(2)12-15(16)17/h4,6-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyBSMLRJYJTXLLDD-UHFFFAOYSA-N
XLogP6.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate with MolForge

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Related Compounds

6-methyl-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 86004329
N-cyclopropyl-6-methyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 42659167
N-hexyl-6-methyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 42749781
6-ethyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 860396
6-methyl-N-(2-piperidin-1-ylethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 42659166
ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
CID 35508684
6-iodo-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 1016749
6-chloro-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 625807
ethyl 2-(diethylamino)-3-oxo-3-(2-thiophen-2-ylquinolin-4-yl)propanoate
CID 594222
methyl 6-methoxy-2-thiophen-2-ylquinoline-4-carboxylate
CID 164676976
6-pyrrolidin-1-ylsulfonyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 3509609
ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate
CID 102321432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate?
The IUPAC name of ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate (CID 16732820) is ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate?
The canonical SMILES for ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate is CCOC(=O)C(=C1SCCCS1)c1cc(-c2cccs2)nc2ccc(C)cc12.
What is the InChIKey of ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate?
The InChIKey is BSMLRJYJTXLLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S3/c1-3-25-21(24)20(22-27-10-5-11-28-22)16-13-18(19-6-4-9-26-19)23-17-8-7-14(2)12-15(16)17/h4,6-9,12-13H,3,5,10-11H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate?
ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate has a molecular weight of 427.62 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate is sourced from PubChem (CID 16732820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).