diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate

C26H31Br2NO6S — CID 70060601

IUPACdiethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Br)c(Sc2ccc(OC)c(C(C)C)c2)c(Br)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C26H31Br2NO6S/c1-7-34-24(31)26(29-16(5)30,25(32)35-8-2)14-17-11-20(27)23(21(28)12-17)36-18-9-10-22(33-6)19(13-18)15(3)4/h9-13,15H,7-8,14H2,1-6H3,(H,29,30)
InChIKeyHUTOGXHGKSVRRY-UHFFFAOYSA-N
MW645.41 g/mol
LogP6.04
Rot. Bonds11

About diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate

diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate (PubChem CID 70060601) has the molecular formula C26H31Br2NO6S and a molecular weight of 645.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate
PubChem CID70060601
Molecular FormulaC26H31Br2NO6S
Molecular Weight645.41 g/mol
Exact Mass643.02
IUPAC Namediethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Br)c(Sc2ccc(OC)c(C(C)C)c2)c(Br)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C26H31Br2NO6S/c1-7-34-24(31)26(29-16(5)30,25(32)35-8-2)14-17-11-20(27)23(21(28)12-17)36-18-9-10-22(33-6)19(13-18)15(3)4/h9-13,15H,7-8,14H2,1-6H3,(H,29,30)
InChIKeyHUTOGXHGKSVRRY-UHFFFAOYSA-N
XLogP6.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.41
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate (CID 70060601) is diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(Br)c(Sc2ccc(OC)c(C(C)C)c2)c(Br)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate?
The InChIKey is HUTOGXHGKSVRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Br2NO6S/c1-7-34-24(31)26(29-16(5)30,25(32)35-8-2)14-17-11-20(27)23(21(28)12-17)36-18-9-10-22(33-6)19(13-18)15(3)4/h9-13,15H,7-8,14H2,1-6H3,(H,29,30).
What are the key properties of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate?
diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate has a molecular weight of 645.41 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate is sourced from PubChem (CID 70060601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).