ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate

C25H25NO3S — CID 4170603

IUPACethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(C(C)C)cc1
InChIInChI=1S/C25H25NO3S/c1-4-29-25(28)23-21(20-8-6-5-7-9-20)16-30-24(23)26-22(27)15-12-18-10-13-19(14-11-18)17(2)3/h5-17H,4H2,1-3H3,(H,26,27)
InChIKeyLSMFGCQSPBPBHO-UHFFFAOYSA-N
MW419.55 g/mol
LogP6.37
Rot. Bonds7

About ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 4170603) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID4170603
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Nameethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(C(C)C)cc1
InChIInChI=1S/C25H25NO3S/c1-4-29-25(28)23-21(20-8-6-5-7-9-20)16-30-24(23)26-22(27)15-12-18-10-13-19(14-11-18)17(2)3/h5-17H,4H2,1-3H3,(H,26,27)
InChIKeyLSMFGCQSPBPBHO-UHFFFAOYSA-N
XLogP6.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 110503441
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
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-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
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-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 4170603) is ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is LSMFGCQSPBPBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-4-29-25(28)23-21(20-8-6-5-7-9-20)16-30-24(23)26-22(27)15-12-18-10-13-19(14-11-18)17(2)3/h5-17H,4H2,1-3H3,(H,26,27).
What are the key properties of ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4170603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).