methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate

C19H17NO4S — CID 100724776

IUPACmethyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@H](O)c2csc3ccccc23)cc1
InChIInChI=1S/C19H17NO4S/c1-24-19(23)13-8-6-12(7-9-13)18(22)20-10-16(21)15-11-25-17-5-3-2-4-14(15)17/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyFTASKSADVFQLOJ-INIZCTEOSA-N
MW355.42 g/mol
LogP3.15
Rot. Bonds5

About methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate

methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate (PubChem CID 100724776) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate
PubChem CID100724776
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@H](O)c2csc3ccccc23)cc1
InChIInChI=1S/C19H17NO4S/c1-24-19(23)13-8-6-12(7-9-13)18(22)20-10-16(21)15-11-25-17-5-3-2-4-14(15)17/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyFTASKSADVFQLOJ-INIZCTEOSA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate (CID 100724776) is methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC[C@H](O)c2csc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate?
The InChIKey is FTASKSADVFQLOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-24-19(23)13-8-6-12(7-9-13)18(22)20-10-16(21)15-11-25-17-5-3-2-4-14(15)17/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate?
methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamoyl]benzoate is sourced from PubChem (CID 100724776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).