3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

C26H35NO3S — CID 11853576

IUPAC3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNCCO
InChIInChI=1S/C26H35NO3S/c1-15-12-18(13-16(2)24(15)30-11-9-27-8-10-28)6-7-21(29)25-19-14-20-23(26(20,4)5)22(19)17(3)31-25/h12-13,20,23,27-28H,6-11,14H2,1-5H3/t20-,23-/m1/s1
InChIKeyQEKPYOYQQSXBKE-NFBKMPQASA-N
MW441.64 g/mol
LogP4.75
Rot. Bonds10

About 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (PubChem CID 11853576) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
PubChem CID11853576
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNCCO
InChIInChI=1S/C26H35NO3S/c1-15-12-18(13-16(2)24(15)30-11-9-27-8-10-28)6-7-21(29)25-19-14-20-23(26(20,4)5)22(19)17(3)31-25/h12-13,20,23,27-28H,6-11,14H2,1-5H3/t20-,23-/m1/s1
InChIKeyQEKPYOYQQSXBKE-NFBKMPQASA-N
XLogP4.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The IUPAC name of 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (CID 11853576) is 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.
What is the SMILES notation for 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The canonical SMILES for 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNCCO.
What is the InChIKey of 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The InChIKey is QEKPYOYQQSXBKE-NFBKMPQASA-N. The full InChI is InChI=1S/C26H35NO3S/c1-15-12-18(13-16(2)24(15)30-11-9-27-8-10-28)6-7-21(29)25-19-14-20-23(26(20,4)5)22(19)17(3)31-25/h12-13,20,23,27-28H,6-11,14H2,1-5H3/t20-,23-/m1/s1.
What are the key properties of 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one has a molecular weight of 441.64 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is sourced from PubChem (CID 11853576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).