4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol

C21H19N3OS — CID 91964744

IUPAC4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
SMILESCCc1cc2c(Nc3ccc(O)cc3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H19N3OS/c1-2-17-13-18-20(22-15-8-10-16(25)11-9-15)23-19(24-21(18)26-17)12-14-6-4-3-5-7-14/h3-11,13,25H,2,12H2,1H3,(H,22,23,24)
InChIKeyBRFIELKVYJRTCE-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.29
Rot. Bonds5

About 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol

4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol (PubChem CID 91964744) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol.

Molecular Properties

Compound Name4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
PubChem CID91964744
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
SMILESCCc1cc2c(Nc3ccc(O)cc3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H19N3OS/c1-2-17-13-18-20(22-15-8-10-16(25)11-9-15)23-19(24-21(18)26-17)12-14-6-4-3-5-7-14/h3-11,13,25H,2,12H2,1H3,(H,22,23,24)
InChIKeyBRFIELKVYJRTCE-UHFFFAOYSA-N
XLogP5.29
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol?
The IUPAC name of 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol (CID 91964744) is 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol.
What is the SMILES notation for 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol?
The canonical SMILES for 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol is CCc1cc2c(Nc3ccc(O)cc3)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol?
The InChIKey is BRFIELKVYJRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-2-17-13-18-20(22-15-8-10-16(25)11-9-15)23-19(24-21(18)26-17)12-14-6-4-3-5-7-14/h3-11,13,25H,2,12H2,1H3,(H,22,23,24).
What are the key properties of 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol?
4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol has a molecular weight of 361.47 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol is sourced from PubChem (CID 91964744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).