ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate

C34H44N2O5S3 — CID 170940916

About ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate

ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate (PubChem CID 170940916) has the molecular formula C34H44N2O5S3 and a molecular weight of 656.94 g/mol. Its IUPAC name is ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
• PubChem CID: 170940916
• Molecular Formula: C34H44N2O5S3
• Molecular Weight: 656.94 g/mol
• Exact Mass: 656.24
• IUPAC Name: ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(=O)(=O)N1Cc1ccc(OC)cc1
• InChI: InChI=1S/C34H44N2O5S3/c1-6-9-19-34(7-2)25-35(28-13-11-10-12-14-28)30-21-31(42-5)27(23-43-24-33(37)41-8-3)20-32(30)44(38,39)36(34)22-26-15-17-29(40-4)18-16-26/h10-18,20-21H,6-9,19,22-25H2,1-5H3
• InChIKey: VCSHUOMTXMLXTF-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 76.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.94
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate?

The IUPAC name of ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate (CID 170940916) is ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate?

The canonical SMILES for ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(=O)(=O)N1Cc1ccc(OC)cc1.

What is the InChIKey of ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate?

The InChIKey is VCSHUOMTXMLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5S3/c1-6-9-19-34(7-2)25-35(28-13-11-10-12-14-28)30-21-31(42-5)27(23-43-24-33(37)41-8-3)20-32(30)44(38,39)36(34)22-26-15-17-29(40-4)18-16-26/h10-18,20-21H,6-9,19,22-25H2,1-5H3.

What are the key properties of ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate?

ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate has a molecular weight of 656.94 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate is sourced from PubChem (CID 170940916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).