ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C31H28BrNO6S — CID 19191982

IUPACethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C31H28BrNO6S/c1-4-38-31(35)28-24(22-11-13-23(36-2)14-12-22)19-40-30(28)33-27(34)15-10-21-16-25(32)29(26(17-21)37-3)39-18-20-8-6-5-7-9-20/h5-17,19H,4,18H2,1-3H3,(H,33,34)/b15-10+
InChIKeyPKFTXAQBFMYFKL-XNTDXEJSSA-N
MW622.54 g/mol
LogP7.60
Rot. Bonds11

About ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 19191982) has the molecular formula C31H28BrNO6S and a molecular weight of 622.54 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID19191982
Molecular FormulaC31H28BrNO6S
Molecular Weight622.54 g/mol
Exact Mass621.08
IUPAC Nameethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C31H28BrNO6S/c1-4-38-31(35)28-24(22-11-13-23(36-2)14-12-22)19-40-30(28)33-27(34)15-10-21-16-25(32)29(26(17-21)37-3)39-18-20-8-6-5-7-9-20/h5-17,19H,4,18H2,1-3H3,(H,33,34)/b15-10+
InChIKeyPKFTXAQBFMYFKL-XNTDXEJSSA-N
XLogP7.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19177010
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19236849
ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19203039
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19184839
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 19191982) is ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is PKFTXAQBFMYFKL-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H28BrNO6S/c1-4-38-31(35)28-24(22-11-13-23(36-2)14-12-22)19-40-30(28)33-27(34)15-10-21-16-25(32)29(26(17-21)37-3)39-18-20-8-6-5-7-9-20/h5-17,19H,4,18H2,1-3H3,(H,33,34)/b15-10+.
What are the key properties of ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 622.54 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19191982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).