[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C17H15ClN4O4S — CID 8607218

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O4S/c18-12-3-1-10(2-4-12)13(21-17(20)25)7-15(24)26-9-14(23)22-16-11(8-19)5-6-27-16/h1-6,13H,7,9H2,(H,22,23)(H3,20,21,25)/t13-/m0/s1
InChIKeyPGIHAEREDPFCDD-ZDUSSCGKSA-N
MW406.85 g/mol
LogP2.55
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607218) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8607218
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O4S/c18-12-3-1-10(2-4-12)13(21-17(20)25)7-15(24)26-9-14(23)22-16-11(8-19)5-6-27-16/h1-6,13H,7,9H2,(H,22,23)(H3,20,21,25)/t13-/m0/s1
InChIKeyPGIHAEREDPFCDD-ZDUSSCGKSA-N
XLogP2.55
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate with MolForge

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Related Compounds

(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607429
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 8759131
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2111093
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608185
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607218) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is N#Cc1ccsc1NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is PGIHAEREDPFCDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c18-12-3-1-10(2-4-12)13(21-17(20)25)7-15(24)26-9-14(23)22-16-11(8-19)5-6-27-16/h1-6,13H,7,9H2,(H,22,23)(H3,20,21,25)/t13-/m0/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 406.85 g/mol, XLogP of 2.55, 7 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] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).