methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate

C29H25N3O10S2 — CID 25033205

About methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate

methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 25033205) has the molecular formula C29H25N3O10S2 and a molecular weight of 639.66 g/mol. Its IUPAC name is methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
• PubChem CID: 25033205
• Molecular Formula: C29H25N3O10S2
• Molecular Weight: 639.66 g/mol
• Exact Mass: 639.10
• IUPAC Name: methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)Nc3nnc(SCc4ccc(OC)cc4)s3)cc(OC)c3c1OCO3)OCO2
• InChI: InChI=1S/C29H25N3O10S2/c1-35-15-7-5-14(6-8-15)11-43-29-32-31-28(44-29)30-26(33)16-9-18(36-2)22-24(41-12-39-22)20(16)21-17(27(34)38-4)10-19(37-3)23-25(21)42-13-40-23/h5-10H,11-13H2,1-4H3,(H,30,31,33)
• InChIKey: UBHHFTRFMUNSLE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 145.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

The IUPAC name of methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate (CID 25033205) is methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)Nc3nnc(SCc4ccc(OC)cc4)s3)cc(OC)c3c1OCO3)OCO2.

What is the InChIKey of methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

The InChIKey is UBHHFTRFMUNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O10S2/c1-35-15-7-5-14(6-8-15)11-43-29-32-31-28(44-29)30-26(33)16-9-18(36-2)22-24(41-12-39-22)20(16)21-17(27(34)38-4)10-19(37-3)23-25(21)42-13-40-23/h5-10H,11-13H2,1-4H3,(H,30,31,33).

What are the key properties of methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 639.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 25033205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).