About N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide
N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide (PubChem CID 142032007) has the molecular formula C30H28FN3O3S2
and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide.
Molecular Properties
| Compound Name | N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide |
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| PubChem CID | 142032007 |
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| Molecular Formula | C30H28FN3O3S2 |
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| Molecular Weight | 561.70 g/mol |
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| Exact Mass | 561.16 |
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| IUPAC Name | N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide |
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| SMILES | C=C(Nc1ccc(OC)c(OC)c1)S/C(=C(\C)N)c1cc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cs1 |
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| InChI | InChI=1S/C30H28FN3O3S2/c1-18(32)29(39-19(2)33-25-12-13-26(36-3)27(16-25)37-4)28-15-22(17-38-28)21-6-5-7-24(14-21)34-30(35)20-8-10-23(31)11-9-20/h5-17,33H,2,32H2,1,3-4H3,(H,34,35)/b29-18+ |
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| InChIKey | VHLMWMNNRLFSOB-RDRPBHBLSA-N |
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| XLogP | 7.79 |
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| TPSA | 85.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.70 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide (CID 142032007) is N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide is C=C(Nc1ccc(OC)c(OC)c1)S/C(=C(\C)N)c1cc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cs1.
What is the InChIKey of N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide?
The InChIKey is VHLMWMNNRLFSOB-RDRPBHBLSA-N. The full InChI is InChI=1S/C30H28FN3O3S2/c1-18(32)29(39-19(2)33-25-12-13-26(36-3)27(16-25)37-4)28-15-22(17-38-28)21-6-5-7-24(14-21)34-30(35)20-8-10-23(31)11-9-20/h5-17,33H,2,32H2,1,3-4H3,(H,34,35)/b29-18+.
What are the key properties of N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide?
N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide has a molecular weight of 561.70 g/mol, XLogP of 7.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 142032007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).