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

C17H19NO3S — CID 7516294

IUPACethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(C)s2)c1C
InChIInChI=1S/C17H19NO3S/c1-5-21-17(20)16-11(3)15(12(4)18-16)14(19)9-8-13-7-6-10(2)22-13/h6-9,18H,5H2,1-4H3/b9-8+
InChIKeyYJVCZDDYPHYOAU-CMDGGOBGSA-N
MW317.41 g/mol
LogP4.07
Rot. Bonds5

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

ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate (PubChem CID 7516294) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
PubChem CID7516294
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(C)s2)c1C
InChIInChI=1S/C17H19NO3S/c1-5-21-17(20)16-11(3)15(12(4)18-16)14(19)9-8-13-7-6-10(2)22-13/h6-9,18H,5H2,1-4H3/b9-8+
InChIKeyYJVCZDDYPHYOAU-CMDGGOBGSA-N
XLogP4.07
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211587
ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16558659
ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6218133
ethyl 4-[3-(dimethylamino)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68561273
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9211613
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 131632628
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9187759
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate (CID 7516294) is ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(C)s2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is YJVCZDDYPHYOAU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-5-21-17(20)16-11(3)15(12(4)18-16)14(19)9-8-13-7-6-10(2)22-13/h6-9,18H,5H2,1-4H3/b9-8+.
What are the key properties of ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7516294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).