3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

C27H31N2O4S- — CID 73135709

About 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 73135709) has the molecular formula C27H31N2O4S- and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 73135709
• Molecular Formula: C27H31N2O4S-
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.20
• IUPAC Name: 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)=C1C2CCC1C(C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)C2C(=O)[O-]
• InChI: InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)/p-1
• InChIKey: IIMCIONEANYPFY-UHFFFAOYSA-M
• XLogP: 4.24
• TPSA: 112.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (CID 73135709) is 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is CC(C)=C1C2CCC1C(C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)C2C(=O)[O-].

What is the InChIKey of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is IIMCIONEANYPFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)/p-1.

What are the key properties of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?

3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 73135709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).