(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol

C26H37F3INO2SSi — CID 66762221

IUPAC(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol
SMILESCC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(C(F)(F)F)s1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C26H37F3INO2SSi/c1-14(2)22-20(23(32)17-10-11-18(34-17)26(27,28)29)21(30)19-15(31-22)12-25(6,7)13-16(19)33-35(8,9)24(3,4)5/h10-11,14,16,23,32H,12-13H2,1-9H3/t16?,23-/m1/s1
InChIKeySXCYRXFDRFWLLQ-IJBYHRAESA-N
MW639.64 g/mol
LogP9.01
Rot. Bonds5

About (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol

(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol (PubChem CID 66762221) has the molecular formula C26H37F3INO2SSi and a molecular weight of 639.64 g/mol. Its IUPAC name is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol.

Molecular Properties

Compound Name(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol
PubChem CID66762221
Molecular FormulaC26H37F3INO2SSi
Molecular Weight639.64 g/mol
Exact Mass639.13
IUPAC Name(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol
SMILESCC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(C(F)(F)F)s1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C26H37F3INO2SSi/c1-14(2)22-20(23(32)17-10-11-18(34-17)26(27,28)29)21(30)19-15(31-22)12-25(6,7)13-16(19)33-35(8,9)24(3,4)5/h10-11,14,16,23,32H,12-13H2,1-9H3/t16?,23-/m1/s1
InChIKeySXCYRXFDRFWLLQ-IJBYHRAESA-N
XLogP9.01
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol?
The IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol (CID 66762221) is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol.
What is the SMILES notation for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol?
The canonical SMILES for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol is CC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(C(F)(F)F)s1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol?
The InChIKey is SXCYRXFDRFWLLQ-IJBYHRAESA-N. The full InChI is InChI=1S/C26H37F3INO2SSi/c1-14(2)22-20(23(32)17-10-11-18(34-17)26(27,28)29)21(30)19-15(31-22)12-25(6,7)13-16(19)33-35(8,9)24(3,4)5/h10-11,14,16,23,32H,12-13H2,1-9H3/t16?,23-/m1/s1.
What are the key properties of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol?
(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol has a molecular weight of 639.64 g/mol, XLogP of 9.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol is sourced from PubChem (CID 66762221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).