ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate

C30H34N2O7S — CID 19195349

IUPACethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3ccc([N+](=O)[O-])cc3)c2C(=O)OCC)cc1OC
InChIInChI=1S/C30H34N2O7S/c1-5-7-8-9-18-39-24-16-10-21(19-25(24)37-4)11-17-26(33)31-29-28(30(34)38-6-2)27(20(3)40-29)22-12-14-23(15-13-22)32(35)36/h10-17,19H,5-9,18H2,1-4H3,(H,31,33)/b17-11+
InChIKeyWAEKTIFFRUQKFJ-GZTJUZNOSA-N
MW566.68 g/mol
LogP7.43
Rot. Bonds14

About ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 19195349) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID19195349
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Nameethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3ccc([N+](=O)[O-])cc3)c2C(=O)OCC)cc1OC
InChIInChI=1S/C30H34N2O7S/c1-5-7-8-9-18-39-24-16-10-21(19-25(24)37-4)11-17-26(33)31-29-28(30(34)38-6-2)27(20(3)40-29)22-12-14-23(15-13-22)32(35)36/h10-17,19H,5-9,18H2,1-4H3,(H,31,33)/b17-11+
InChIKeyWAEKTIFFRUQKFJ-GZTJUZNOSA-N
XLogP7.43
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195292
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195437
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19184832
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19212100
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19236845
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19211750
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19184829
3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287630
methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19203264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate (CID 19195349) is ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate is CCCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3ccc([N+](=O)[O-])cc3)c2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is WAEKTIFFRUQKFJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-5-7-8-9-18-39-24-16-10-21(19-25(24)37-4)11-17-26(33)31-29-28(30(34)38-6-2)27(20(3)40-29)22-12-14-23(15-13-22)32(35)36/h10-17,19H,5-9,18H2,1-4H3,(H,31,33)/b17-11+.
What are the key properties of ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 7.43, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19195349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).