3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C25H29BrN2O2S — CID 164934943

IUPAC3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(N)=O)c([C@H](CCO)c4cccc(Br)c4)c3cc2C1
InChIInChI=1S/C25H29BrN2O2S/c1-25(2,3)16-7-8-20-15(11-16)13-19-21(22(23(27)30)31-24(19)28-20)18(9-10-29)14-5-4-6-17(26)12-14/h4-6,12-13,16,18,29H,7-11H2,1-3H3,(H2,27,30)/t16?,18-/m1/s1
InChIKeyDJAZLZQPDMQPJL-UHUGOGIASA-N
MW501.49 g/mol
LogP5.82
Rot. Bonds5

About 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 164934943) has the molecular formula C25H29BrN2O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID164934943
Molecular FormulaC25H29BrN2O2S
Molecular Weight501.49 g/mol
Exact Mass500.11
IUPAC Name3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(N)=O)c([C@H](CCO)c4cccc(Br)c4)c3cc2C1
InChIInChI=1S/C25H29BrN2O2S/c1-25(2,3)16-7-8-20-15(11-16)13-19-21(22(23(27)30)31-24(19)28-20)18(9-10-29)14-5-4-6-17(26)12-14/h4-6,12-13,16,18,29H,7-11H2,1-3H3,(H2,27,30)/t16?,18-/m1/s1
InChIKeyDJAZLZQPDMQPJL-UHUGOGIASA-N
XLogP5.82
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 164934943) is 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(N)=O)c([C@H](CCO)c4cccc(Br)c4)c3cc2C1.
What is the InChIKey of 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is DJAZLZQPDMQPJL-UHUGOGIASA-N. The full InChI is InChI=1S/C25H29BrN2O2S/c1-25(2,3)16-7-8-20-15(11-16)13-19-21(22(23(27)30)31-24(19)28-20)18(9-10-29)14-5-4-6-17(26)12-14/h4-6,12-13,16,18,29H,7-11H2,1-3H3,(H2,27,30)/t16?,18-/m1/s1.
What are the key properties of 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 164934943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).