ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

C26H21N3O3S2 — CID 3167301

IUPACethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C26H21N3O3S2/c1-3-32-26(31)23-20(17-7-5-4-6-8-17)14-33-25(23)29-22(30)15-34-24-19(13-27)12-18-11-16(2)9-10-21(18)28-24/h4-12,14H,3,15H2,1-2H3,(H,29,30)
InChIKeyOAKZLFGNNXXNQY-UHFFFAOYSA-N
MW487.61 g/mol
LogP6.05
Rot. Bonds7

About ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3167301) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID3167301
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Nameethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C26H21N3O3S2/c1-3-32-26(31)23-20(17-7-5-4-6-8-17)14-33-25(23)29-22(30)15-34-24-19(13-27)12-18-11-16(2)9-10-21(18)28-24/h4-12,14H,3,15H2,1-2H3,(H,29,30)
InChIKeyOAKZLFGNNXXNQY-UHFFFAOYSA-N
XLogP6.05
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 3167301) is ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccc(C)cc2cc1C#N.
What is the InChIKey of ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is OAKZLFGNNXXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-3-32-26(31)23-20(17-7-5-4-6-8-17)14-33-25(23)29-22(30)15-34-24-19(13-27)12-18-11-16(2)9-10-21(18)28-24/h4-12,14H,3,15H2,1-2H3,(H,29,30).
What are the key properties of ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 487.61 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3167301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).