1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

C18H23FN2O2S — CID 142240281

IUPAC1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESC/C=C(\C/C=C\C(C)F)Cc1ccc(C#C[C@@H](C)N(O)C(N)=O)s1
InChIInChI=1S/C18H23FN2O2S/c1-4-15(7-5-6-13(2)19)12-17-11-10-16(24-17)9-8-14(3)21(23)18(20)22/h4-6,10-11,13-14,23H,7,12H2,1-3H3,(H2,20,22)/b6-5-,15-4+/t13?,14-/m1/s1
InChIKeyUUUOXSTYQIRVTC-DRQNKDSYSA-N
MW350.46 g/mol
LogP4.05
Rot. Bonds6

About 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 142240281) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
PubChem CID142240281
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESC/C=C(\C/C=C\C(C)F)Cc1ccc(C#C[C@@H](C)N(O)C(N)=O)s1
InChIInChI=1S/C18H23FN2O2S/c1-4-15(7-5-6-13(2)19)12-17-11-10-16(24-17)9-8-14(3)21(23)18(20)22/h4-6,10-11,13-14,23H,7,12H2,1-3H3,(H2,20,22)/b6-5-,15-4+/t13?,14-/m1/s1
InChIKeyUUUOXSTYQIRVTC-DRQNKDSYSA-N
XLogP4.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (CID 142240281) is 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is C/C=C(\C/C=C\C(C)F)Cc1ccc(C#C[C@@H](C)N(O)C(N)=O)s1.
What is the InChIKey of 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is UUUOXSTYQIRVTC-DRQNKDSYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-4-15(7-5-6-13(2)19)12-17-11-10-16(24-17)9-8-14(3)21(23)18(20)22/h4-6,10-11,13-14,23H,7,12H2,1-3H3,(H2,20,22)/b6-5-,15-4+/t13?,14-/m1/s1.
What are the key properties of 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 350.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[5-[(Z,2E)-2-ethylidene-6-fluorohept-4-enyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 142240281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).