[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C22H22N4O5S — CID 42901430

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIInChI=1S/C22H22N4O5S/c1-2-9-23-22(30)26-19(27)13-31-21(29)17(25-20(28)18-8-5-10-32-18)11-14-12-24-16-7-4-3-6-15(14)16/h2-8,10,12,17,24H,1,9,11,13H2,(H,25,28)(H2,23,26,27,30)
InChIKeyNLCFZRTZRBGCBC-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.13
Rot. Bonds9

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 42901430) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID42901430
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIInChI=1S/C22H22N4O5S/c1-2-9-23-22(30)26-19(27)13-31-21(29)17(25-20(28)18-8-5-10-32-18)11-14-12-24-16-7-4-3-6-15(14)16/h2-8,10,12,17,24H,1,9,11,13H2,(H,25,28)(H2,23,26,27,30)
InChIKeyNLCFZRTZRBGCBC-UHFFFAOYSA-N
XLogP2.13
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 42552078
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(1H-indol-3-yl)acetate
CID 8896357
[2-(4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 3624220
[2-(2,5-difluoroanilino)-2-oxoethyl] (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2341715
(2-chlorophenyl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23738438
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 4013956
(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2412048
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
N-[3-(1H-indol-3-yl)-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46424980
N-[(2S)-1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 2465140

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 42901430) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is C=CCNC(=O)NC(=O)COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is NLCFZRTZRBGCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-2-9-23-22(30)26-19(27)13-31-21(29)17(25-20(28)18-8-5-10-32-18)11-14-12-24-16-7-4-3-6-15(14)16/h2-8,10,12,17,24H,1,9,11,13H2,(H,25,28)(H2,23,26,27,30).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 454.51 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 42901430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).