methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate

C37H43NO4S — CID 21046557

About methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate

methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 21046557) has the molecular formula C37H43NO4S and a molecular weight of 597.82 g/mol. Its IUPAC name is methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
• PubChem CID: 21046557
• Molecular Formula: C37H43NO4S
• Molecular Weight: 597.82 g/mol
• Exact Mass: 597.29
• IUPAC Name: methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2ccc(CC(C)C)cc2)cc1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
• InChI: InChI=1S/C37H43NO4S/c1-22(2)17-24-9-11-25(12-10-24)32-21-30(33(43-32)35(40)41-8)38-34(39)31-14-13-27(42-31)19-26-20-29-28(18-23(26)3)36(4,5)15-16-37(29,6)7/h9-14,18,20-22H,15-17,19H2,1-8H3,(H,38,39)
• InChIKey: PGWBVZTUWBNHLN-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.82
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate (CID 21046557) is methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(CC(C)C)cc2)cc1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1.

What is the InChIKey of methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?

The InChIKey is PGWBVZTUWBNHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO4S/c1-22(2)17-24-9-11-25(12-10-24)32-21-30(33(43-32)35(40)41-8)38-34(39)31-14-13-27(42-31)19-26-20-29-28(18-23(26)3)36(4,5)15-16-37(29,6)7/h9-14,18,20-22H,15-17,19H2,1-8H3,(H,38,39).

What are the key properties of methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?

methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 597.82 g/mol, XLogP of 9.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 21046557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).