(5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
C26H28N8O2S — CID 156696509
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(C#N)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C26H28N8O2S/c1-14-20(8-6-17(11-27)30-14)31-26-33-29-13-34(26)18-7-9-21-19(10-18)22(24(36)28-12-15-2-3-15)25(37-21)32-23(35)16-4-5-16/h6,8,13,15-16,18H,2-5,7,9-10,12H2,1H3,(H,28,36)(H,31,33)(H,32,35)/t18-/m0/s1
InChIKeyQMHADKPJXOSKFB-SFHVURJKSA-N
MW516.63 g/mol
LogP3.88
Rot. Bonds8
About (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
(5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696509) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
Molecular Properties
| Compound Name | (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
|---|---|
| PubChem CID | 156696509 |
| Molecular Formula | C26H28N8O2S |
| Molecular Weight | 516.63 g/mol |
| Exact Mass | 516.21 |
| IUPAC Name | (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| SMILES | Cc1nc(C#N)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1 |
| InChI | InChI=1S/C26H28N8O2S/c1-14-20(8-6-17(11-27)30-14)31-26-33-29-13-34(26)18-7-9-21-19(10-18)22(24(36)28-12-15-2-3-15)25(37-21)32-23(35)16-4-5-16/h6,8,13,15-16,18H,2-5,7,9-10,12H2,1H3,(H,28,36)(H,31,33)(H,32,35)/t18-/m0/s1 |
| InChIKey | QMHADKPJXOSKFB-SFHVURJKSA-N |
| XLogP | 3.88 |
| TPSA | 137.62 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 516.63 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696509) is (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(C#N)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QMHADKPJXOSKFB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-14-20(8-6-17(11-27)30-14)31-26-33-29-13-34(26)18-7-9-21-19(10-18)22(24(36)28-12-15-2-3-15)25(37-21)32-23(35)16-4-5-16/h6,8,13,15-16,18H,2-5,7,9-10,12H2,1H3,(H,28,36)(H,31,33)(H,32,35)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[(6-cyano-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156696509 — identifiers, structure, computed properties (public domain)
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