3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol

C19H16N4OS — CID 24877013

IUPAC3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12
InChIInChI=1S/C19H16N4OS/c1-11-15-10-13(22-12-3-2-4-14(24)9-12)5-6-17(15)25-18(11)16-7-8-21-19(20)23-16/h2-10,22,24H,1H3,(H2,20,21,23)
InChIKeyRMEFKNZZHDCHGF-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.70
Rot. Bonds3

About 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol

3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol (PubChem CID 24877013) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol
PubChem CID24877013
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12
InChIInChI=1S/C19H16N4OS/c1-11-15-10-13(22-12-3-2-4-14(24)9-12)5-6-17(15)25-18(11)16-7-8-21-19(20)23-16/h2-10,22,24H,1H3,(H2,20,21,23)
InChIKeyRMEFKNZZHDCHGF-UHFFFAOYSA-N
XLogP4.70
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol?
The IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol (CID 24877013) is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol is Cc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol?
The InChIKey is RMEFKNZZHDCHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-11-15-10-13(22-12-3-2-4-14(24)9-12)5-6-17(15)25-18(11)16-7-8-21-19(20)23-16/h2-10,22,24H,1H3,(H2,20,21,23).
What are the key properties of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol?
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol has a molecular weight of 348.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenol is sourced from PubChem (CID 24877013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).