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

C25H35NO4S — CID 24877750

IUPAC(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol
SMILESCCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)c1
InChIInChI=1S/C25H35NO4S/c1-4-11-30-23-10-6-7-19(14-23)12-22-16-31(28,29)17-24(25(22)27)26-15-20-8-5-9-21(13-20)18(2)3/h5-10,13-14,18,22,24-27H,4,11-12,15-17H2,1-3H3/t22-,24+,25+/m1/s1
InChIKeyGNBXYKBHOVNHLC-VJTSUQJLSA-N
MW445.63 g/mol
LogP3.71
Rot. Bonds9

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

(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol (PubChem CID 24877750) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol
PubChem CID24877750
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol
SMILESCCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)c1
InChIInChI=1S/C25H35NO4S/c1-4-11-30-23-10-6-7-19(14-23)12-22-16-31(28,29)17-24(25(22)27)26-15-20-8-5-9-21(13-20)18(2)3/h5-10,13-14,18,22,24-27H,4,11-12,15-17H2,1-3H3/t22-,24+,25+/m1/s1
InChIKeyGNBXYKBHOVNHLC-VJTSUQJLSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol?
The IUPAC name of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol (CID 24877750) is (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol.
What is the SMILES notation for (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol?
The canonical SMILES for (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol is CCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)c1.
What is the InChIKey of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol?
The InChIKey is GNBXYKBHOVNHLC-VJTSUQJLSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-4-11-30-23-10-6-7-19(14-23)12-22-16-31(28,29)17-24(25(22)27)26-15-20-8-5-9-21(13-20)18(2)3/h5-10,13-14,18,22,24-27H,4,11-12,15-17H2,1-3H3/t22-,24+,25+/m1/s1.
What are the key properties of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol?
(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol has a molecular weight of 445.63 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol is sourced from PubChem (CID 24877750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).