2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid

C45H44N4O10S2 — CID 144804156

IUPAC2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid
SMILESC/C(=C/CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1)c1cc(-c2ccc(-c3ccc4c(c3)S(=O)(=O)OC4)cc2)n(CC(=O)O)n1
InChIInChI=1S/C45H44N4O10S2/c1-28(2)38-22-40(32-11-7-30(8-12-32)34-15-17-36(26-50)42(20-34)60(4,54)55)49(46-38)25-45(53)58-19-5-6-29(3)39-23-41(48(47-39)24-44(51)52)33-13-9-31(10-14-33)35-16-18-37-27-59-61(56,57)43(37)21-35/h6-18,20-23,28,50H,5,19,24-27H2,1-4H3,(H,51,52)/b29-6-
InChIKeyVKEDDQBCUSHXIN-FFHYSNTJSA-N
MW865.00 g/mol
LogP7.11
Rot. Bonds15

About 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid

2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid (PubChem CID 144804156) has the molecular formula C45H44N4O10S2 and a molecular weight of 865.00 g/mol. Its IUPAC name is 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid
PubChem CID144804156
Molecular FormulaC45H44N4O10S2
Molecular Weight865.00 g/mol
Exact Mass864.25
IUPAC Name2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid
SMILESC/C(=C/CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1)c1cc(-c2ccc(-c3ccc4c(c3)S(=O)(=O)OC4)cc2)n(CC(=O)O)n1
InChIInChI=1S/C45H44N4O10S2/c1-28(2)38-22-40(32-11-7-30(8-12-32)34-15-17-36(26-50)42(20-34)60(4,54)55)49(46-38)25-45(53)58-19-5-6-29(3)39-23-41(48(47-39)24-44(51)52)33-13-9-31(10-14-33)35-16-18-37-27-59-61(56,57)43(37)21-35/h6-18,20-23,28,50H,5,19,24-27H2,1-4H3,(H,51,52)/b29-6-
InChIKeyVKEDDQBCUSHXIN-FFHYSNTJSA-N
XLogP7.11
TPSA196.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid (CID 144804156) is 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid is C/C(=C/CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1)c1cc(-c2ccc(-c3ccc4c(c3)S(=O)(=O)OC4)cc2)n(CC(=O)O)n1.
What is the InChIKey of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
The InChIKey is VKEDDQBCUSHXIN-FFHYSNTJSA-N. The full InChI is InChI=1S/C45H44N4O10S2/c1-28(2)38-22-40(32-11-7-30(8-12-32)34-15-17-36(26-50)42(20-34)60(4,54)55)49(46-38)25-45(53)58-19-5-6-29(3)39-23-41(48(47-39)24-44(51)52)33-13-9-31(10-14-33)35-16-18-37-27-59-61(56,57)43(37)21-35/h6-18,20-23,28,50H,5,19,24-27H2,1-4H3,(H,51,52)/b29-6-.
What are the key properties of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid has a molecular weight of 865.00 g/mol, XLogP of 7.11, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[(Z)-5-[2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 144804156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).