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

C29H25N3O12S2 — CID 25033206

About methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfonyl]-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)methylsulfonyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 25033206) has the molecular formula C29H25N3O12S2 and a molecular weight of 671.66 g/mol. Its IUPAC name is methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfonyl]-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)methylsulfonyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
• PubChem CID: 25033206
• Molecular Formula: C29H25N3O12S2
• Molecular Weight: 671.66 g/mol
• Exact Mass: 671.09
• IUPAC Name: methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfonyl]-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(S(=O)(=O)Cc4ccc(OC)cc4)s3)cc(OC)c3c1OCO3)OCO2
• InChI: InChI=1S/C29H25N3O12S2/c1-37-15-7-5-14(6-8-15)11-46(35,36)29-32-31-28(45-29)30-26(33)16-9-18(38-2)22-24(43-12-41-22)20(16)21-17(27(34)40-4)10-19(39-3)23-25(21)44-13-42-23/h5-10H,11-13H2,1-4H3,(H,30,31,33)
• InChIKey: DQFLEVDJHAILSC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 179.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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)methylsulfonyl]-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)methylsulfonyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate (CID 25033206) is methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfonyl]-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)methylsulfonyl]-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)methylsulfonyl]-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(S(=O)(=O)Cc4ccc(OC)cc4)s3)cc(OC)c3c1OCO3)OCO2.

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

The InChIKey is DQFLEVDJHAILSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O12S2/c1-37-15-7-5-14(6-8-15)11-46(35,36)29-32-31-28(45-29)30-26(33)16-9-18(38-2)22-24(43-12-41-22)20(16)21-17(27(34)40-4)10-19(39-3)23-25(21)44-13-42-23/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)methylsulfonyl]-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)methylsulfonyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 671.66 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 25033206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).