(3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol

C26H37NO4S — CID 24877514

IUPAC(3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol
SMILESCCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O
InChIInChI=1S/C26H37NO4S/c1-4-5-8-22-12-19(10-11-25(22)28)13-23-16-32(30,31)17-24(26(23)29)27-15-20-7-6-9-21(14-20)18(2)3/h6-7,9-12,14,18,23-24,26-29H,4-5,8,13,15-17H2,1-3H3/t23-,24+,26+/m1/s1
InChIKeyCOSNLASPZRJXQX-USZFVNFHSA-N
MW459.65 g/mol
LogP3.96
Rot. Bonds9

About (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol

(3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol (PubChem CID 24877514) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol
PubChem CID24877514
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Name(3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol
SMILESCCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O
InChIInChI=1S/C26H37NO4S/c1-4-5-8-22-12-19(10-11-25(22)28)13-23-16-32(30,31)17-24(26(23)29)27-15-20-7-6-9-21(14-20)18(2)3/h6-7,9-12,14,18,23-24,26-29H,4-5,8,13,15-17H2,1-3H3/t23-,24+,26+/m1/s1
InChIKeyCOSNLASPZRJXQX-USZFVNFHSA-N
XLogP3.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol (CID 24877514) is (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol is CCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O.
What is the InChIKey of (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol?
The InChIKey is COSNLASPZRJXQX-USZFVNFHSA-N. The full InChI is InChI=1S/C26H37NO4S/c1-4-5-8-22-12-19(10-11-25(22)28)13-23-16-32(30,31)17-24(26(23)29)27-15-20-7-6-9-21(14-20)18(2)3/h6-7,9-12,14,18,23-24,26-29H,4-5,8,13,15-17H2,1-3H3/t23-,24+,26+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol?
(3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol has a molecular weight of 459.65 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol is sourced from PubChem (CID 24877514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).