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

C20H17N3OS — CID 24878398

IUPAC3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(O)c3)cc12
InChIInChI=1S/C20H17N3OS/c1-12-16-11-14(9-13-3-2-4-15(24)10-13)5-6-18(16)25-19(12)17-7-8-22-20(21)23-17/h2-8,10-11,24H,9H2,1H3,(H2,21,22,23)
InChIKeyRVJGCFAHXOTBRF-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.55
Rot. Bonds3

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

3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol (PubChem CID 24878398) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol
PubChem CID24878398
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(O)c3)cc12
InChIInChI=1S/C20H17N3OS/c1-12-16-11-14(9-13-3-2-4-15(24)10-13)5-6-18(16)25-19(12)17-7-8-22-20(21)23-17/h2-8,10-11,24H,9H2,1H3,(H2,21,22,23)
InChIKeyRVJGCFAHXOTBRF-UHFFFAOYSA-N
XLogP4.55
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-(3-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24740244
3-(2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-ylamino)phenol
CID 24877013
3-(2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yloxy)phenol
CID 24877483
(+/-)-3-(Amino(2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)phenol
CID 24877716
4-(5-Benzyl-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878396
4-(5-(Amino(3-methoxyphenyl)methyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878503
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
4-[5-methoxy-3-(2-methoxypyrimidin-5-yl)-1-benzothiophen-2-yl]-N,N-dimethylaniline
CID 44142491
4-[5-[Amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889347
2-[2-Amino-5-(4-methylsulfanylphenyl)pyrimidin-4-yl]phenol
CID 135960807
4-(5-(4-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878397
4-(5-(2-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878508

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
The IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol (CID 24878398) is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(O)c3)cc12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
The InChIKey is RVJGCFAHXOTBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-12-16-11-14(9-13-3-2-4-15(24)10-13)5-6-18(16)25-19(12)17-7-8-22-20(21)23-17/h2-8,10-11,24H,9H2,1H3,(H2,21,22,23).
What are the key properties of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol?
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol has a molecular weight of 347.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenol is sourced from PubChem (CID 24878398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).