ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C27H29NO5S — CID 110503441

IUPACethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)/C=C/c1ccc(OCOC)cc1
InChIInChI=1S/C27H29NO5S/c1-5-32-27(30)25-23(21-11-9-20(10-12-21)18(2)3)16-34-26(25)28-24(29)15-8-19-6-13-22(14-7-19)33-17-31-4/h6-16,18H,5,17H2,1-4H3,(H,28,29)/b15-8+
InChIKeyBSXYNDYERVLRNN-OVCLIPMQSA-N
MW479.60 g/mol
LogP6.35
Rot. Bonds10

About ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 110503441) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
PubChem CID110503441
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Nameethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)/C=C/c1ccc(OCOC)cc1
InChIInChI=1S/C27H29NO5S/c1-5-32-27(30)25-23(21-11-9-20(10-12-21)18(2)3)16-34-26(25)28-24(29)15-8-19-6-13-22(14-7-19)33-17-31-4/h6-16,18H,5,17H2,1-4H3,(H,28,29)/b15-8+
InChIKeyBSXYNDYERVLRNN-OVCLIPMQSA-N
XLogP6.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725
diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate
CID 110503483
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693397
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 110503441) is ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)/C=C/c1ccc(OCOC)cc1.
What is the InChIKey of ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The InChIKey is BSXYNDYERVLRNN-OVCLIPMQSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-5-32-27(30)25-23(21-11-9-20(10-12-21)18(2)3)16-34-26(25)28-24(29)15-8-19-6-13-22(14-7-19)33-17-31-4/h6-16,18H,5,17H2,1-4H3,(H,28,29)/b15-8+.
What are the key properties of ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).