[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate

C15H12N4O4S — CID 2411910

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H12N4O4S/c16-7-10-5-6-24-13(10)19-12(20)8-23-14(21)9-1-3-11(4-2-9)18-15(17)22/h1-6H,8H2,(H,19,20)(H3,17,18,22)
InChIKeyMEPMXLSZJPXZAH-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.91
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 2411910) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID2411910
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H12N4O4S/c16-7-10-5-6-24-13(10)19-12(20)8-23-14(21)9-1-3-11(4-2-9)18-15(17)22/h1-6H,8H2,(H,19,20)(H3,17,18,22)
InChIKeyMEPMXLSZJPXZAH-UHFFFAOYSA-N
XLogP1.91
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid propyl ester
CID 2273311
4-Propionylamino-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 952031
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2453110
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
[2-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 16526671
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 18274031
Ethyl 2-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24353615
Ethyl 2-[2-[4-(2-cyanoethanoylamino)phenyl]carbonyloxyethanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 25102684
[2-(2-Cyanoanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2377838

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 2411910) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate is N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is MEPMXLSZJPXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c16-7-10-5-6-24-13(10)19-12(20)8-23-14(21)9-1-3-11(4-2-9)18-15(17)22/h1-6H,8H2,(H,19,20)(H3,17,18,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 344.35 g/mol, XLogP of 1.91, 5 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] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2411910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).