ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C30H34N2O3S — CID 28693505

About ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 28693505) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 28693505
• Molecular Formula: C30H34N2O3S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.23
• IUPAC Name: ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: C=C(C)c1cccc(C(C)(C)NC(=O)Nc2scc(-c3ccc4c(c3)CCCC4)c2C(=O)OCC)c1
• InChI: InChI=1S/C30H34N2O3S/c1-6-35-28(33)26-25(23-15-14-20-10-7-8-11-22(20)16-23)18-36-27(26)31-29(34)32-30(4,5)24-13-9-12-21(17-24)19(2)3/h9,12-18H,2,6-8,10-11H2,1,3-5H3,(H2,31,32,34)
• InChIKey: WWJJAWXSZQCTIZ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 28693505) is ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2scc(-c3ccc4c(c3)CCCC4)c2C(=O)OCC)c1.

What is the InChIKey of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The InChIKey is WWJJAWXSZQCTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-6-35-28(33)26-25(23-15-14-20-10-7-8-11-22(20)16-23)18-36-27(26)31-29(34)32-30(4,5)24-13-9-12-21(17-24)19(2)3/h9,12-18H,2,6-8,10-11H2,1,3-5H3,(H2,31,32,34).

What are the key properties of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 502.68 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 28693505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).