[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate

C18H14N2O5S — CID 98436124

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate
SMILESC#CCNC(=O)COC(=O)/C=C\c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H14N2O5S/c1-2-11-19-17(21)12-25-18(22)10-8-13-7-9-16(26-13)14-5-3-4-6-15(14)20(23)24/h1,3-10H,11-12H2,(H,19,21)/b10-8-
InChIKeyWECQGNBQSCSXRI-NTMALXAHSA-N
MW370.39 g/mol
LogP2.63
Rot. Bonds7

About [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate (PubChem CID 98436124) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate
PubChem CID98436124
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate
SMILESC#CCNC(=O)COC(=O)/C=C\c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H14N2O5S/c1-2-11-19-17(21)12-25-18(22)10-8-13-7-9-16(26-13)14-5-3-4-6-15(14)20(23)24/h1,3-10H,11-12H2,(H,19,21)/b10-8-
InChIKeyWECQGNBQSCSXRI-NTMALXAHSA-N
XLogP2.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515749
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8568590
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515949
(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 78855810
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287779
(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 75447975
(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 52794297
(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 75364555

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate (CID 98436124) is [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate is C#CCNC(=O)COC(=O)/C=C\c1ccc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is WECQGNBQSCSXRI-NTMALXAHSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-2-11-19-17(21)12-25-18(22)10-8-13-7-9-16(26-13)14-5-3-4-6-15(14)20(23)24/h1,3-10H,11-12H2,(H,19,21)/b10-8-.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 370.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 98436124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).