[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate

C18H18N2O4S — CID 8731199

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H18N2O4S/c1-12(17(22)20-18-14(11-19)9-10-25-18)24-16(21)8-5-13-3-6-15(23-2)7-4-13/h3-4,6-7,9-10,12H,5,8H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyFEBCRBDEIHHMNP-GFCCVEGCSA-N
MW358.42 g/mol
LogP3.13
Rot. Bonds7

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate (PubChem CID 8731199) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
PubChem CID8731199
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H18N2O4S/c1-12(17(22)20-18-14(11-19)9-10-25-18)24-16(21)8-5-13-3-6-15(23-2)7-4-13/h3-4,6-7,9-10,12H,5,8H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyFEBCRBDEIHHMNP-GFCCVEGCSA-N
XLogP3.13
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384531
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638782
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730811
[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 26168025
N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 8761244
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8935994
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935981
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9306043
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 18090855
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907694

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate (CID 8731199) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is FEBCRBDEIHHMNP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12(17(22)20-18-14(11-19)9-10-25-18)24-16(21)8-5-13-3-6-15(23-2)7-4-13/h3-4,6-7,9-10,12H,5,8H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 358.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 8731199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).