(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide

C16H16N2O3S — CID 98449767

IUPAC(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide
SMILESCOCCCNC(=O)[C@H](C#N)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H16N2O3S/c1-21-8-4-7-18-16(20)12(10-17)15(19)14-9-11-5-2-3-6-13(11)22-14/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPLGJAVLZUAISPY-GFCCVEGCSA-N
MW316.38 g/mol
LogP2.38
Rot. Bonds7

About (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide

(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide (PubChem CID 98449767) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide
PubChem CID98449767
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide
SMILESCOCCCNC(=O)[C@H](C#N)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H16N2O3S/c1-21-8-4-7-18-16(20)12(10-17)15(19)14-9-11-5-2-3-6-13(11)22-14/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPLGJAVLZUAISPY-GFCCVEGCSA-N
XLogP2.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-methoxypropyl)-3-oxobutanamide
CID 54231660
2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 47052858
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603799
N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 63931473
N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 114155290
N-(1-cyanobutyl)-1-benzothiophene-2-carboxamide
CID 61407019
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191
N-(2-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 113372729
N-[3-[4-(hydroxycarbamoyl)phenoxy]propyl]-1-benzothiophene-2-carboxamide
CID 87108183
3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide
CID 112839566

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide?
The IUPAC name of (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide (CID 98449767) is (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide.
What is the SMILES notation for (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide?
The canonical SMILES for (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide is COCCCNC(=O)[C@H](C#N)C(=O)c1cc2ccccc2s1.
What is the InChIKey of (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide?
The InChIKey is PLGJAVLZUAISPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-21-8-4-7-18-16(20)12(10-17)15(19)14-9-11-5-2-3-6-13(11)22-14/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide?
(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide has a molecular weight of 316.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide is sourced from PubChem (CID 98449767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).