ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C23H29N3O4S — CID 56529481

IUPACethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c(C)n(CC)c1C
InChIInChI=1S/C23H29N3O4S/c1-7-26-15(3)19(21(16(26)4)22(28)30-8-2)13-14-20(27)24-17-9-11-18(12-10-17)31-23(29)25(5)6/h9-14H,7-8H2,1-6H3,(H,24,27)/b14-13+
InChIKeyWQLRLFXXYPUASM-BUHFOSPRSA-N
MW443.57 g/mol
LogP4.73
Rot. Bonds7

About ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 56529481) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID56529481
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nameethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c(C)n(CC)c1C
InChIInChI=1S/C23H29N3O4S/c1-7-26-15(3)19(21(16(26)4)22(28)30-8-2)13-14-20(27)24-17-9-11-18(12-10-17)31-23(29)25(5)6/h9-14H,7-8H2,1-6H3,(H,24,27)/b14-13+
InChIKeyWQLRLFXXYPUASM-BUHFOSPRSA-N
XLogP4.73
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 51278162
ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 75402536
ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
CID 55979200
ethyl 4-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 71900707
ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 75365138
ethyl 1-ethyl-2,5-dimethyl-4-[3-oxo-3-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]prop-1-enyl]pyrrole-3-carboxylate
CID 78829506
ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 33377344
S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529826
S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate
CID 72686946
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate
CID 78849296
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
CID 56537888
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 56529481) is ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WQLRLFXXYPUASM-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-7-26-15(3)19(21(16(26)4)22(28)30-8-2)13-14-20(27)24-17-9-11-18(12-10-17)31-23(29)25(5)6/h9-14H,7-8H2,1-6H3,(H,24,27)/b14-13+.
What are the key properties of ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 56529481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).