methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate

C16H15ClFN3O5S — CID 5188363

IUPACmethyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1c(F)cc(Cl)cc1SCC(=O)OC
InChIInChI=1S/C16H15ClFN3O5S/c1-3-26-16(24)21-15(23)9(6-19)7-20-14-11(18)4-10(17)5-12(14)27-8-13(22)25-2/h4-5,7,20H,3,8H2,1-2H3,(H,21,23,24)
InChIKeyLBCYLHAKDQCSCO-UHFFFAOYSA-N
MW415.83 g/mol
LogP2.84
Rot. Bonds7

About methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate

methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate (PubChem CID 5188363) has the molecular formula C16H15ClFN3O5S and a molecular weight of 415.83 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate
PubChem CID5188363
Molecular FormulaC16H15ClFN3O5S
Molecular Weight415.83 g/mol
Exact Mass415.04
IUPAC Namemethyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1c(F)cc(Cl)cc1SCC(=O)OC
InChIInChI=1S/C16H15ClFN3O5S/c1-3-26-16(24)21-15(23)9(6-19)7-20-14-11(18)4-10(17)5-12(14)27-8-13(22)25-2/h4-5,7,20H,3,8H2,1-2H3,(H,21,23,24)
InChIKeyLBCYLHAKDQCSCO-UHFFFAOYSA-N
XLogP2.84
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate with MolForge

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Related Compounds

ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate
CID 88723933
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate?
The IUPAC name of methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate (CID 5188363) is methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate is CCOC(=O)NC(=O)C(C#N)=CNc1c(F)cc(Cl)cc1SCC(=O)OC.
What is the InChIKey of methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate?
The InChIKey is LBCYLHAKDQCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O5S/c1-3-26-16(24)21-15(23)9(6-19)7-20-14-11(18)4-10(17)5-12(14)27-8-13(22)25-2/h4-5,7,20H,3,8H2,1-2H3,(H,21,23,24).
What are the key properties of methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate?
methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate has a molecular weight of 415.83 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 5188363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).