Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
C68H66N16O17S6 — CID 158526651
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)Nc1nc2ccccc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc2ccccn2c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cn2c(n1)CCCC2.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ncc(N3CCOCC3)cc2s1
InChIInChI=1S/C19H19N5O5S2.C17H15N3O4S.C16H14N4O4S2.C16H18N4O4S/c1-2-29-19(27)23-15(25)12-3-8-30-17(12)22-16(26)18-21-14-13(31-18)9-11(10-20-14)24-4-6-28-7-5-24;1-2-24-17(23)19-15(22)13-6-8-25-16(13)18-14(21)11-9-12-5-3-4-7-20(12)10-11;1-2-24-16(23)18-12(21)9-7-8-25-13(9)19-14(22)20-15-17-10-5-3-4-6-11(10)26-15;1-2-24-16(23)19-13(21)10-6-8-25-15(10)18-14(22)11-9-20-7-4-3-5-12(20)17-11/h3,8-10H,2,4-7H2,1H3,(H,22,26)(H,23,25,27);3-10H,2H2,1H3,(H,18,21)(H,19,22,23);3-8H,2H2,1H3,(H,18,21,23)(H2,17,19,20,22);6,8-9H,2-5,7H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyHMWDBAJDPVYIJI-UHFFFAOYSA-N
MW1571.77 g/mol
LogP12.18
Rot. Bonds17
About Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 158526651) has the molecular formula C68H66N16O17S6 and a molecular weight of 1571.77 g/mol. Its IUPAC name is ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.
Molecular Properties
| Compound Name | Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate |
|---|---|
| PubChem CID | 158526651 |
| Molecular Formula | C68H66N16O17S6 |
| Molecular Weight | 1571.77 g/mol |
| Exact Mass | 1570.31 |
| IUPAC Name | ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate |
| SMILES | CCOC(=O)NC(=O)c1ccsc1NC(=O)Nc1nc2ccccc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc2ccccn2c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cn2c(n1)CCCC2.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ncc(N3CCOCC3)cc2s1 |
| InChI | InChI=1S/C19H19N5O5S2.C17H15N3O4S.C16H14N4O4S2.C16H18N4O4S/c1-2-29-19(27)23-15(25)12-3-8-30-17(12)22-16(26)18-21-14-13(31-18)9-11(10-20-14)24-4-6-28-7-5-24;1-2-24-17(23)19-15(22)13-6-8-25-16(13)18-14(21)11-9-12-5-3-4-7-20(12)10-11;1-2-24-16(23)18-12(21)9-7-8-25-13(9)19-14(22)20-15-17-10-5-3-4-6-11(10)26-15;1-2-24-16(23)19-13(21)10-6-8-25-15(10)18-14(22)11-9-20-7-4-3-5-12(20)17-11/h3,8-10H,2,4-7H2,1H3,(H,22,26)(H,23,25,27);3-10H,2H2,1H3,(H,18,21)(H,19,22,23);3-8H,2H2,1H3,(H,18,21,23)(H2,17,19,20,22);6,8-9H,2-5,7H2,1H3,(H,18,22)(H,19,21,23) |
| InChIKey | HMWDBAJDPVYIJI-UHFFFAOYSA-N |
| XLogP | 12.18 |
| TPSA | 423.40 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1571.77 |
| LogP ≤ 5 | 12.18 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 30 |
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-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The IUPAC name of Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (CID 158526651) is ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.
What is the SMILES notation for Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The canonical SMILES for Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)Nc1nc2ccccc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc2ccccn2c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cn2c(n1)CCCC2.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ncc(N3CCOCC3)cc2s1.
What is the InChIKey of Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The InChIKey is HMWDBAJDPVYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S2.C17H15N3O4S.C16H14N4O4S2.C16H18N4O4S/c1-2-29-19(27)23-15(25)12-3-8-30-17(12)22-16(26)18-21-14-13(31-18)9-11(10-20-14)24-4-6-28-7-5-24;1-2-24-17(23)19-15(22)13-6-8-25-16(13)18-14(21)11-9-12-5-3-4-7-20(12)10-11;1-2-24-16(23)18-12(21)9-7-8-25-13(9)19-14(22)20-15-17-10-5-3-4-6-11(10)26-15;1-2-24-16(23)19-13(21)10-6-8-25-15(10)18-14(22)11-9-20-7-4-3-5-12(20)17-11/h3,8-10H,2,4-7H2,1H3,(H,22,26)(H,23,25,27);3-10H,2H2,1H3,(H,18,21)(H,19,22,23);3-8H,2H2,1H3,(H,18,21,23)(H2,17,19,20,22);6,8-9H,2-5,7H2,1H3,(H,18,22)(H,19,21,23).
What are the key properties of Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 1571.77 g/mol, XLogP of 12.18, 17 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl N-[2-(1,3-benzothiazol-2-ylcarbamoylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-(indolizine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[(6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 158526651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158526651 — identifiers, structure, computed properties (public domain)
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