ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C22H20N4O2S2 — CID 99795207

IUPACethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCCN2c2nc(-c3cccs3)nc3ccccc23)n1
InChIInChI=1S/C22H20N4O2S2/c1-2-28-22(27)16-13-30-21(24-16)17-9-5-11-26(17)20-14-7-3-4-8-15(14)23-19(25-20)18-10-6-12-29-18/h3-4,6-8,10,12-13,17H,2,5,9,11H2,1H3/t17-/m0/s1
InChIKeyJUCJLRQYAZMZIG-KRWDZBQOSA-N
MW436.56 g/mol
LogP5.33
Rot. Bonds5

About ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 99795207) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID99795207
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Nameethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCCN2c2nc(-c3cccs3)nc3ccccc23)n1
InChIInChI=1S/C22H20N4O2S2/c1-2-28-22(27)16-13-30-21(24-16)17-9-5-11-26(17)20-14-7-3-4-8-15(14)23-19(25-20)18-10-6-12-29-18/h3-4,6-8,10,12-13,17H,2,5,9,11H2,1H3/t17-/m0/s1
InChIKeyJUCJLRQYAZMZIG-KRWDZBQOSA-N
XLogP5.33
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

(2R)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 2573801
ethyl 2-[(2S)-1-(2-cyclopentylpyrimidin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795201
4-(3-ethoxypiperidin-1-yl)-2-thiophen-2-ylquinazoline
CID 133274262
6-methyl-1-(2-thiophen-2-ylquinazolin-4-yl)piperidine-3-carboxamide
CID 133271082
4-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-2-thiophen-2-ylquinazoline
CID 133280239
ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795212
ethyl 2-[(2R)-1-[3-(2-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795659
ethyl 2-[1-(2-amino-2-methylpropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate;hydrochloride
CID 120857828
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 124625189
tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate
CID 71906621
4-(2-thiophen-2-ylquinazolin-4-yl)morpholine-2-carboxamide
CID 49432802

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 99795207) is ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2CCCN2c2nc(-c3cccs3)nc3ccccc23)n1.
What is the InChIKey of ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is JUCJLRQYAZMZIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-2-28-22(27)16-13-30-21(24-16)17-9-5-11-26(17)20-14-7-3-4-8-15(14)23-19(25-20)18-10-6-12-29-18/h3-4,6-8,10,12-13,17H,2,5,9,11H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99795207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).