N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide

C17H16FN3O3S — CID 72685707

IUPACN,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESNC(=O)CN(CC(N)=O)C(=O)C=Cc1ccc(-c2ccccc2F)s1
InChIInChI=1S/C17H16FN3O3S/c18-13-4-2-1-3-12(13)14-7-5-11(25-14)6-8-17(24)21(9-15(19)22)10-16(20)23/h1-8H,9-10H2,(H2,19,22)(H2,20,23)
InChIKeySSVADFMOBBXBSP-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.37
Rot. Bonds7

About N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide

N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 72685707) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID72685707
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC NameN,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESNC(=O)CN(CC(N)=O)C(=O)C=Cc1ccc(-c2ccccc2F)s1
InChIInChI=1S/C17H16FN3O3S/c18-13-4-2-1-3-12(13)14-7-5-11(25-14)6-8-17(24)21(9-15(19)22)10-16(20)23/h1-8H,9-10H2,(H2,19,22)(H2,20,23)
InChIKeySSVADFMOBBXBSP-UHFFFAOYSA-N
XLogP1.37
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methoxy-N-methylprop-2-enamide
CID 47153642
N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide
CID 72692271
2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 107434130
3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide
CID 33098154
(Z)-N-(2,3-difluorophenyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 68715960
N-[2-[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]ethyl]-2-methylpropanamide
CID 36801314
(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide
CID 97377802
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 36654925
2-(3-bromoprop-1-enyl)-5-(2-fluorophenyl)thiophene
CID 79322797
(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 46553076
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 78847235
2-ethenyl-5-(2-fluorophenyl)thiophene
CID 64666378

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide (CID 72685707) is N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide is NC(=O)CN(CC(N)=O)C(=O)C=Cc1ccc(-c2ccccc2F)s1.
What is the InChIKey of N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is SSVADFMOBBXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c18-13-4-2-1-3-12(13)14-7-5-11(25-14)6-8-17(24)21(9-15(19)22)10-16(20)23/h1-8H,9-10H2,(H2,19,22)(H2,20,23).
What are the key properties of N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 361.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 72685707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).