ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

C30H33N3O5S — CID 6147652

IUPACethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OCC)c1C
InChIInChI=1S/C30H33N3O5S/c1-7-13-33-19(4)14-23(20(33)5)15-24(16-31)29(35)38-17-25(34)32-28-27(30(36)37-8-2)26(21(6)39-28)22-11-9-18(3)10-12-22/h9-12,14-15H,7-8,13,17H2,1-6H3,(H,32,34)/b24-15+
InChIKeyFTILGHLESBNLAZ-BUVRLJJBSA-N
MW547.68 g/mol
LogP6.13
Rot. Bonds10

About ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 6147652) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID6147652
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Nameethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OCC)c1C
InChIInChI=1S/C30H33N3O5S/c1-7-13-33-19(4)14-23(20(33)5)15-24(16-31)29(35)38-17-25(34)32-28-27(30(36)37-8-2)26(21(6)39-28)22-11-9-18(3)10-12-22/h9-12,14-15H,7-8,13,17H2,1-6H3,(H,32,34)/b24-15+
InChIKeyFTILGHLESBNLAZ-BUVRLJJBSA-N
XLogP6.13
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (CID 6147652) is ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is FTILGHLESBNLAZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-7-13-33-19(4)14-23(20(33)5)15-24(16-31)29(35)38-17-25(34)32-28-27(30(36)37-8-2)26(21(6)39-28)22-11-9-18(3)10-12-22/h9-12,14-15H,7-8,13,17H2,1-6H3,(H,32,34)/b24-15+.
What are the key properties of ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 6147652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).