ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid

C60H51ClN16O7S4 — CID 159169354

About ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid

ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 159169354) has the molecular formula C60H51ClN16O7S4 and a molecular weight of 1271.89 g/mol. Its IUPAC name is ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 159169354
• Molecular Formula: C60H51ClN16O7S4
• Molecular Weight: 1271.89 g/mol
• Exact Mass: 1270.27
• IUPAC Name: ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
• SMILES: CCOC(=O)c1ccc(-c2ccnc(Cl)n2)s1.CCOC(=O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1.O=C(O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1.[C-]#[N+]CCN(CC)C(=O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1
• InChI: InChI=1S/C19H18N6OS.C16H14N4O2S.C14H10N4O2S.C11H9ClN2O2S/c1-3-25(12-11-20-2)18(26)17-7-6-16(27-17)15-8-10-22-19(24-15)23-14-5-4-9-21-13-14;1-2-22-15(21)14-6-5-13(23-14)12-7-9-18-16(20-12)19-11-4-3-8-17-10-11;19-13(20)12-4-3-11(21-12)10-5-7-16-14(18-10)17-9-2-1-6-15-8-9;1-2-16-10(15)9-4-3-8(17-9)7-5-6-13-11(12)14-7/h4-10,13H,3,11-12H2,1H3,(H,22,23,24);3-10H,2H2,1H3,(H,18,19,20);1-8H,(H,19,20)(H,16,17,18);3-6H,2H2,1H3
• InChIKey: KLMFQQANLPRCKS-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 292.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.89
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?

The IUPAC name of ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 159169354) is ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOC(=O)c1ccc(-c2ccnc(Cl)n2)s1.CCOC(=O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1.O=C(O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1.[C-]#[N+]CCN(CC)C(=O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1.

What is the InChIKey of ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?

The InChIKey is KLMFQQANLPRCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS.C16H14N4O2S.C14H10N4O2S.C11H9ClN2O2S/c1-3-25(12-11-20-2)18(26)17-7-6-16(27-17)15-8-10-22-19(24-15)23-14-5-4-9-21-13-14;1-2-22-15(21)14-6-5-13(23-14)12-7-9-18-16(20-12)19-11-4-3-8-17-10-11;19-13(20)12-4-3-11(21-12)10-5-7-16-14(18-10)17-9-2-1-6-15-8-9;1-2-16-10(15)9-4-3-8(17-9)7-5-6-13-11(12)14-7/h4-10,13H,3,11-12H2,1H3,(H,22,23,24);3-10H,2H2,1H3,(H,18,19,20);1-8H,(H,19,20)(H,16,17,18);3-6H,2H2,1H3.

What are the key properties of ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?

ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 1271.89 g/mol, XLogP of 13.32, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-chloropyrimidin-4-yl)thiophene-2-carboxylate;N-ethyl-N-(2-isocyanoethyl)-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxamide;ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate;5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159169354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).