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

C20H18N4OS — CID 24877716

IUPAC3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(O)c3)cc12
InChIInChI=1S/C20H18N4OS/c1-11-15-10-13(18(21)12-3-2-4-14(25)9-12)5-6-17(15)26-19(11)16-7-8-23-20(22)24-16/h2-10,18,25H,21H2,1H3,(H2,22,23,24)
InChIKeyQCUUDSQQOCLPFV-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.00
Rot. Bonds3

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

3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol (PubChem CID 24877716) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol.

Molecular Properties

Compound Name3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol
PubChem CID24877716
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(O)c3)cc12
InChIInChI=1S/C20H18N4OS/c1-11-15-10-13(18(21)12-3-2-4-14(25)9-12)5-6-17(15)26-19(11)16-7-8-23-20(22)24-16/h2-10,18,25H,21H2,1H3,(H2,22,23,24)
InChIKeyQCUUDSQQOCLPFV-UHFFFAOYSA-N
XLogP4.00
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
The IUPAC name of 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol (CID 24877716) is 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol.
What is the SMILES notation for 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
The canonical SMILES for 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol is Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(O)c3)cc12.
What is the InChIKey of 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
The InChIKey is QCUUDSQQOCLPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-11-15-10-13(18(21)12-3-2-4-14(25)9-12)5-6-17(15)26-19(11)16-7-8-23-20(22)24-16/h2-10,18,25H,21H2,1H3,(H2,22,23,24).
What are the key properties of 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol has a molecular weight of 362.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol is sourced from PubChem (CID 24877716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).