About (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide (PubChem CID 118401074) has the molecular formula C26H30N4O3S2
and a molecular weight of 510.69 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide.
Molecular Properties
| Compound Name | (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide |
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| PubChem CID | 118401074 |
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| Molecular Formula | C26H30N4O3S2 |
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| Molecular Weight | 510.69 g/mol |
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| Exact Mass | 510.18 |
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| IUPAC Name | (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide |
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| SMILES | C/C(=C(/C#N)S(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)s1 |
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| InChI | InChI=1S/C26H30N4O3S2/c1-18(26(15-27)35(33)28-16-23(32)17-31)24-7-8-25(34-24)21-4-3-20-14-22(6-5-19(20)13-21)30-11-9-29(2)10-12-30/h3-8,13-14,23,28,31-32H,9-12,16-17H2,1-2H3/b26-18+ |
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| InChIKey | XKTUFILENFMHKJ-NLRVBDNBSA-N |
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| XLogP | 3.18 |
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| TPSA | 99.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.69 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Analyze (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide (CID 118401074) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide.
What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide is C/C(=C(/C#N)S(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)s1.
What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
The InChIKey is XKTUFILENFMHKJ-NLRVBDNBSA-N. The full InChI is InChI=1S/C26H30N4O3S2/c1-18(26(15-27)35(33)28-16-23(32)17-31)24-7-8-25(34-24)21-4-3-20-14-22(6-5-19(20)13-21)30-11-9-29(2)10-12-30/h3-8,13-14,23,28,31-32H,9-12,16-17H2,1-2H3/b26-18+.
What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide has a molecular weight of 510.69 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide is sourced from PubChem (CID 118401074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).