dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate

C25H31NO5S — CID 4295412

About dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate

dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate (PubChem CID 4295412) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
• PubChem CID: 4295412
• Molecular Formula: C25H31NO5S
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.19
• IUPAC Name: dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
• SMILES: Cc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c1C(=O)OC(C)C
• InChI: InChI=1S/C25H31NO5S/c1-14(2)19-11-8-18(9-12-19)10-13-20(27)26-23-21(24(28)30-15(3)4)17(7)22(32-23)25(29)31-16(5)6/h8-16H,1-7H3,(H,26,27)
• InChIKey: CKABXHOYMHYFDS-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

The IUPAC name of dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate (CID 4295412) is dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

The canonical SMILES for dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c1C(=O)OC(C)C.

What is the InChIKey of dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

The InChIKey is CKABXHOYMHYFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-14(2)19-11-8-18(9-12-19)10-13-20(27)26-23-21(24(28)30-15(3)4)17(7)22(32-23)25(29)31-16(5)6/h8-16H,1-7H3,(H,26,27).

What are the key properties of dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 457.59 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4295412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).