[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C17H16N4O4S — CID 8887456

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C17H16N4O4S/c1-11(19-17(24)20-13-5-3-2-4-6-13)16(23)25-10-14(22)21-15-12(9-18)7-8-26-15/h2-8,11H,10H2,1H3,(H,21,22)(H2,19,20,24)/t11-/m0/s1
InChIKeyPTLSZPYLHWNVHF-NSHDSACASA-N
MW372.41 g/mol
LogP2.31
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887456) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887456
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C17H16N4O4S/c1-11(19-17(24)20-13-5-3-2-4-6-13)16(23)25-10-14(22)21-15-12(9-18)7-8-26-15/h2-8,11H,10H2,1H3,(H,21,22)(H2,19,20,24)/t11-/m0/s1
InChIKeyPTLSZPYLHWNVHF-NSHDSACASA-N
XLogP2.31
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887651
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887599
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7742987
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887027
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887456) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is PTLSZPYLHWNVHF-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-11(19-17(24)20-13-5-3-2-4-6-13)16(23)25-10-14(22)21-15-12(9-18)7-8-26-15/h2-8,11H,10H2,1H3,(H,21,22)(H2,19,20,24)/t11-/m0/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 372.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).