ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate

C27H30N2O3S — CID 28693021

IUPACethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)c1
InChIInChI=1S/C27H30N2O3S/c1-7-32-25(30)23-22(19-13-11-18(4)12-14-19)16-33-24(23)28-26(31)29-27(5,6)21-10-8-9-20(15-21)17(2)3/h8-16H,2,7H2,1,3-6H3,(H2,28,29,31)
InChIKeyNPZXQODJVQZFHA-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.99
Rot. Bonds7

About ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate (PubChem CID 28693021) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate
PubChem CID28693021
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Nameethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)c1
InChIInChI=1S/C27H30N2O3S/c1-7-32-25(30)23-22(19-13-11-18(4)12-14-19)16-33-24(23)28-26(31)29-27(5,6)21-10-8-9-20(15-21)17(2)3/h8-16H,2,7H2,1,3-6H3,(H2,28,29,31)
InChIKeyNPZXQODJVQZFHA-UHFFFAOYSA-N
XLogP6.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate (CID 28693021) is ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)c1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate?
The InChIKey is NPZXQODJVQZFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-7-32-25(30)23-22(19-13-11-18(4)12-14-19)16-33-24(23)28-26(31)29-27(5,6)21-10-8-9-20(15-21)17(2)3/h8-16H,2,7H2,1,3-6H3,(H2,28,29,31).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate has a molecular weight of 462.62 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 28693021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).