Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate
C68H61F3N16O16S7 — CID 162150431
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1nn(-c2ccccc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(-c2cccnc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(-c2ccncc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C18H17N5O4S.2C18H16N4O4S2.C14H12F3N3O4S2/c1-3-27-18(26)20-15(24)13-9-10-28-17(13)19-16(25)14-11(2)21-23(22-14)12-7-5-4-6-8-12;1-3-26-18(25)22-14(23)12-6-9-27-17(12)21-15(24)13-10(2)20-16(28-13)11-4-7-19-8-5-11;1-3-26-18(25)22-14(23)12-6-8-27-17(12)21-15(24)13-10(2)20-16(28-13)11-5-4-7-19-9-11;1-3-24-13(23)20-10(21)7-4-5-25-12(7)19-11(22)8-9(14(15,16)17)18-6(2)26-8/h4-10H,3H2,1-2H3,(H,19,25)(H,20,24,26);2*4-9H,3H2,1-2H3,(H,21,24)(H,22,23,25);4-5H,3H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyZLDDRVGPOXPXHQ-UHFFFAOYSA-N
MW1639.79 g/mol
LogP13.87
Rot. Bonds19
About Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate
Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 162150431) has the molecular formula C68H61F3N16O16S7 and a molecular weight of 1639.79 g/mol. Its IUPAC name is ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate.
Molecular Properties
| Compound Name | Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate |
|---|---|
| PubChem CID | 162150431 |
| Molecular Formula | C68H61F3N16O16S7 |
| Molecular Weight | 1639.79 g/mol |
| Exact Mass | 1638.24 |
| IUPAC Name | ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate |
| SMILES | CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nn(-c2ccccc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(-c2cccnc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(-c2ccncc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(C)nc1C(F)(F)F |
| InChI | InChI=1S/C18H17N5O4S.2C18H16N4O4S2.C14H12F3N3O4S2/c1-3-27-18(26)20-15(24)13-9-10-28-17(13)19-16(25)14-11(2)21-23(22-14)12-7-5-4-6-8-12;1-3-26-18(25)22-14(23)12-6-9-27-17(12)21-15(24)13-10(2)20-16(28-13)11-4-7-19-8-5-11;1-3-26-18(25)22-14(23)12-6-8-27-17(12)21-15(24)13-10(2)20-16(28-13)11-5-4-7-19-9-11;1-3-24-13(23)20-10(21)7-4-5-25-12(7)19-11(22)8-9(14(15,16)17)18-6(2)26-8/h4-10H,3H2,1-2H3,(H,19,25)(H,20,24,26);2*4-9H,3H2,1-2H3,(H,21,24)(H,22,23,25);4-5H,3H2,1-2H3,(H,19,22)(H,20,21,23) |
| InChIKey | ZLDDRVGPOXPXHQ-UHFFFAOYSA-N |
| XLogP | 13.87 |
| TPSA | 433.16 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1639.79 |
| LogP ≤ 5 | 13.87 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate (CID 162150431) is ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nn(-c2ccccc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(-c2cccnc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(-c2ccncc2)nc1C.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1sc(C)nc1C(F)(F)F.
What is the InChIKey of Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate?
The InChIKey is ZLDDRVGPOXPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S.2C18H16N4O4S2.C14H12F3N3O4S2/c1-3-27-18(26)20-15(24)13-9-10-28-17(13)19-16(25)14-11(2)21-23(22-14)12-7-5-4-6-8-12;1-3-26-18(25)22-14(23)12-6-9-27-17(12)21-15(24)13-10(2)20-16(28-13)11-4-7-19-8-5-11;1-3-26-18(25)22-14(23)12-6-8-27-17(12)21-15(24)13-10(2)20-16(28-13)11-5-4-7-19-9-11;1-3-24-13(23)20-10(21)7-4-5-25-12(7)19-11(22)8-9(14(15,16)17)18-6(2)26-8/h4-10H,3H2,1-2H3,(H,19,25)(H,20,24,26);2*4-9H,3H2,1-2H3,(H,21,24)(H,22,23,25);4-5H,3H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate?
Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 1639.79 g/mol, XLogP of 13.87, 19 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl N-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 162150431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162150431 — identifiers, structure, computed properties (public domain)
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