[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C19H16N2O5S — CID 8955209

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)oc2ccccc12
InChIInChI=1S/C19H16N2O5S/c1-11(17(22)21-18-12(9-20)7-8-27-18)25-19(23)16-14(10-24-2)13-5-3-4-6-15(13)26-16/h3-8,11H,10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyQQGVJHZCKOCJBK-LLVKDONJSA-N
MW384.41 g/mol
LogP3.70
Rot. Bonds6

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8955209) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8955209
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)oc2ccccc12
InChIInChI=1S/C19H16N2O5S/c1-11(17(22)21-18-12(9-20)7-8-27-18)25-19(23)16-14(10-24-2)13-5-3-4-6-15(13)26-16/h3-8,11H,10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyQQGVJHZCKOCJBK-LLVKDONJSA-N
XLogP3.70
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8999202
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551465
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551445
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550710
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551442
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955145

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 8955209) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)oc2ccccc12.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is QQGVJHZCKOCJBK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-11(17(22)21-18-12(9-20)7-8-27-18)25-19(23)16-14(10-24-2)13-5-3-4-6-15(13)26-16/h3-8,11H,10H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8955209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).