ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate

C14H15N3O3S — CID 51083763

IUPACethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2csnn2)c1C
InChIInChI=1S/C14H15N3O3S/c1-4-20-14(19)12-8(2)13(15-9(12)3)11(18)6-5-10-7-21-17-16-10/h5-7,15H,4H2,1-3H3/b6-5+
InChIKeyMOKHYCYMNBVQGZ-AATRIKPKSA-N
MW305.36 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate (PubChem CID 51083763) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
PubChem CID51083763
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Nameethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2csnn2)c1C
InChIInChI=1S/C14H15N3O3S/c1-4-20-14(19)12-8(2)13(15-9(12)3)11(18)6-5-10-7-21-17-16-10/h5-7,15H,4H2,1-3H3/b6-5+
InChIKeyMOKHYCYMNBVQGZ-AATRIKPKSA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17398519
ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 7516294
ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447221
ethyl 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211587
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447217
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9211613
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate (CID 51083763) is ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2csnn2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MOKHYCYMNBVQGZ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-4-20-14(19)12-8(2)13(15-9(12)3)11(18)6-5-10-7-21-17-16-10/h5-7,15H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51083763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).