ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C31H42N4O5S — CID 143401185

About ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 143401185) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143401185
• Molecular Formula: C31H42N4O5S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.29
• IUPAC Name: ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1)C(=O)OCC.CC.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1
• InChI: InChI=1S/C16H16N2O2S.C13H20N2O3.C2H6/c1-9(2)14-8-21-16(18-14)13-7-15(19)11-5-4-10(20-3)6-12(11)17-13;1-3-9-8-13(9,12(17)18-4-2)15-11(16)10-6-5-7-14-10;1-2/h4-9H,1-3H3,(H,17,19);3,9-10,14H,1,4-8H2,2H3,(H,15,16);1-2H3/t;9-,10+,13-;/m.1./s1
• InChIKey: OIGVIKYVHZEWNF-XEUSSQAYSA-N
• XLogP: 5.17
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 143401185) is ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1)C(=O)OCC.CC.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1.

What is the InChIKey of ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is OIGVIKYVHZEWNF-XEUSSQAYSA-N. The full InChI is InChI=1S/C16H16N2O2S.C13H20N2O3.C2H6/c1-9(2)14-8-21-16(18-14)13-7-15(19)11-5-4-10(20-3)6-12(11)17-13;1-3-9-8-13(9,12(17)18-4-2)15-11(16)10-6-5-7-14-10;1-2/h4-9H,1-3H3,(H,17,19);3,9-10,14H,1,4-8H2,2H3,(H,15,16);1-2H3/t;9-,10+,13-;/m.1./s1.

What are the key properties of ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 582.77 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143401185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).