[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

C13H14N3O2S+ — CID 8919655

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccco1
InChIInChI=1S/C13H13N3O2S/c1-9(11-3-2-5-18-11)15-8-12(17)16-13-10(7-14)4-6-19-13/h2-6,9,15H,8H2,1H3,(H,16,17)/p+1/t9-/m0/s1
InChIKeyIMHQEAKQXAEDGE-VIFPVBQESA-O
MW276.34 g/mol
LogP1.48
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (PubChem CID 8919655) has the molecular formula C13H14N3O2S+ and a molecular weight of 276.34 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
PubChem CID8919655
Molecular FormulaC13H14N3O2S+
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccco1
InChIInChI=1S/C13H13N3O2S/c1-9(11-3-2-5-18-11)15-8-12(17)16-13-10(7-14)4-6-19-13/h2-6,9,15H,8H2,1H3,(H,16,17)/p+1/t9-/m0/s1
InChIKeyIMHQEAKQXAEDGE-VIFPVBQESA-O
XLogP1.48
TPSA82.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377129
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919065
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8918463
N-(3-cyanothiophen-2-yl)-3-[[[(1R)-1-(furan-2-yl)ethyl]-methylamino]methyl]benzamide
CID 95189125
[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918378
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 8834270
[2-(4-fluoroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8917793
[(1R)-1-(furan-2-yl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8922088
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[2-(4-ethylanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8917889
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919101

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (CID 8919655) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccco1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The InChIKey is IMHQEAKQXAEDGE-VIFPVBQESA-O. The full InChI is InChI=1S/C13H13N3O2S/c1-9(11-3-2-5-18-11)15-8-12(17)16-13-10(7-14)4-6-19-13/h2-6,9,15H,8H2,1H3,(H,16,17)/p+1/t9-/m0/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium has a molecular weight of 276.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 8919655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).