1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea

C15H19FN2O3S — CID 124851471

IUPAC1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea
SMILESCOCC[C@H](CO)NC(=O)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C15H19FN2O3S/c1-21-5-4-12(9-19)18-15(20)17-8-13-7-10-6-11(16)2-3-14(10)22-13/h2-3,6-7,12,19H,4-5,8-9H2,1H3,(H2,17,18,20)/t12-/m1/s1
InChIKeySJMXNHATWGSZDO-GFCCVEGCSA-N
MW326.39 g/mol
LogP2.24
Rot. Bonds7

About 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea

1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea (PubChem CID 124851471) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea
PubChem CID124851471
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea
SMILESCOCC[C@H](CO)NC(=O)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C15H19FN2O3S/c1-21-5-4-12(9-19)18-15(20)17-8-13-7-10-6-11(16)2-3-14(10)22-13/h2-3,6-7,12,19H,4-5,8-9H2,1H3,(H2,17,18,20)/t12-/m1/s1
InChIKeySJMXNHATWGSZDO-GFCCVEGCSA-N
XLogP2.24
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea?
The IUPAC name of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea (CID 124851471) is 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea.
What is the SMILES notation for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea?
The canonical SMILES for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea is COCC[C@H](CO)NC(=O)NCc1cc2cc(F)ccc2s1.
What is the InChIKey of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea?
The InChIKey is SJMXNHATWGSZDO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-21-5-4-12(9-19)18-15(20)17-8-13-7-10-6-11(16)2-3-14(10)22-13/h2-3,6-7,12,19H,4-5,8-9H2,1H3,(H2,17,18,20)/t12-/m1/s1.
What are the key properties of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea?
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea has a molecular weight of 326.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea is sourced from PubChem (CID 124851471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).