4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane

C26H27N3OS2 — CID 167629513

IUPAC4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane
SMILESC.CC(C)c1csc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc12
InChIInChI=1S/C25H23N3OS2.CH4/c1-15(2)19-13-31-23-22(19)27-24(20-14-30-21-6-4-3-5-18(20)21)28-25(23)26-12-11-16-7-9-17(29)10-8-16;/h3-10,13-15,29H,11-12H2,1-2H3,(H,26,27,28);1H4
InChIKeyNPAGWEAZOLBYKX-UHFFFAOYSA-N
MW461.66 g/mol
LogP7.69
Rot. Bonds6

About 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane

4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane (PubChem CID 167629513) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane.

Molecular Properties

Compound Name4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane
PubChem CID167629513
Molecular FormulaC26H27N3OS2
Molecular Weight461.66 g/mol
Exact Mass461.16
IUPAC Name4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane
SMILESC.CC(C)c1csc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc12
InChIInChI=1S/C25H23N3OS2.CH4/c1-15(2)19-13-31-23-22(19)27-24(20-14-30-21-6-4-3-5-18(20)21)28-25(23)26-12-11-16-7-9-17(29)10-8-16;/h3-10,13-15,29H,11-12H2,1-2H3,(H,26,27,28);1H4
InChIKeyNPAGWEAZOLBYKX-UHFFFAOYSA-N
XLogP7.69
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane?
The IUPAC name of 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane (CID 167629513) is 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane.
What is the SMILES notation for 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane?
The canonical SMILES for 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane is C.CC(C)c1csc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc12.
What is the InChIKey of 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane?
The InChIKey is NPAGWEAZOLBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS2.CH4/c1-15(2)19-13-31-23-22(19)27-24(20-14-30-21-6-4-3-5-18(20)21)28-25(23)26-12-11-16-7-9-17(29)10-8-16;/h3-10,13-15,29H,11-12H2,1-2H3,(H,26,27,28);1H4.
What are the key properties of 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane?
4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane has a molecular weight of 461.66 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(1-benzothiophen-3-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-4-yl]amino]ethyl]phenol;methane is sourced from PubChem (CID 167629513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).