3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide

C17H15BrN2O3S — CID 112839566

IUPAC3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide
SMILESCOCCNC(=O)C(C#N)C(=O)c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H15BrN2O3S/c1-23-9-8-20-17(22)13(10-19)16(21)15-7-6-14(24-15)11-2-4-12(18)5-3-11/h2-7,13H,8-9H2,1H3,(H,20,22)
InChIKeyZTPTYFMBTDPESP-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.26
Rot. Bonds7

About 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide

3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide (PubChem CID 112839566) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide
PubChem CID112839566
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide
SMILESCOCCNC(=O)C(C#N)C(=O)c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H15BrN2O3S/c1-23-9-8-20-17(22)13(10-19)16(21)15-7-6-14(24-15)11-2-4-12(18)5-3-11/h2-7,13H,8-9H2,1H3,(H,20,22)
InChIKeyZTPTYFMBTDPESP-UHFFFAOYSA-N
XLogP3.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.26
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

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 8942013
5-(4-bromophenyl)-N-(2-hydroxypropyl)thiophene-2-carboxamide
CID 110889607
(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide
CID 98449767
N-(2-amino-2-methylpropyl)-5-(4-bromophenyl)thiophene-2-carboxamide;hydrochloride
CID 119627329
(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449780
5-(4-bromophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 38496186
5-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
CID 24658856
5-(4-bromophenyl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 38404678
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(2-methoxyethyl)propanamide
CID 81359885
3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79344307
N-hydroxy-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 58657217
5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)thiophene-2-carboxamide
CID 38408482

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide?
The IUPAC name of 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide (CID 112839566) is 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide.
What is the SMILES notation for 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide?
The canonical SMILES for 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide is COCCNC(=O)C(C#N)C(=O)c1ccc(-c2ccc(Br)cc2)s1.
What is the InChIKey of 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide?
The InChIKey is ZTPTYFMBTDPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-23-9-8-20-17(22)13(10-19)16(21)15-7-6-14(24-15)11-2-4-12(18)5-3-11/h2-7,13H,8-9H2,1H3,(H,20,22).
What are the key properties of 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide?
3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide has a molecular weight of 407.29 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide is sourced from PubChem (CID 112839566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).