[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate

C18H17NO4S — CID 7624827

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@@H](C)c2cccs2)oc2ccccc12
InChIInChI=1S/C18H17NO4S/c1-11-13-6-3-4-7-14(13)23-17(11)18(21)22-10-16(20)19-12(2)15-8-5-9-24-15/h3-9,12H,10H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyBVRJHGJTPPOWDO-LBPRGKRZSA-N
MW343.40 g/mol
LogP3.84
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7624827) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7624827
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@@H](C)c2cccs2)oc2ccccc12
InChIInChI=1S/C18H17NO4S/c1-11-13-6-3-4-7-14(13)23-17(11)18(21)22-10-16(20)19-12(2)15-8-5-9-24-15/h3-9,12H,10H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyBVRJHGJTPPOWDO-LBPRGKRZSA-N
XLogP3.84
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7624827) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N[C@@H](C)c2cccs2)oc2ccccc12.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BVRJHGJTPPOWDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-11-13-6-3-4-7-14(13)23-17(11)18(21)22-10-16(20)19-12(2)15-8-5-9-24-15/h3-9,12H,10H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7624827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).