(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C21H19N3O2S — CID 127024865

IUPAC(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESOCc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)c1
InChIInChI=1S/C21H19N3O2S/c25-11-14-5-4-8-16(9-14)19-10-17-20(22-13-23-21(17)27-19)24-18(12-26)15-6-2-1-3-7-15/h1-10,13,18,25-26H,11-12H2,(H,22,23,24)/t18-/m1/s1
InChIKeyLQVPYKCHIWPATB-GOSISDBHSA-N
MW377.47 g/mol
LogP4.00
Rot. Bonds6

About (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 127024865) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID127024865
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESOCc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)c1
InChIInChI=1S/C21H19N3O2S/c25-11-14-5-4-8-16(9-14)19-10-17-20(22-13-23-21(17)27-19)24-18(12-26)15-6-2-1-3-7-15/h1-10,13,18,25-26H,11-12H2,(H,22,23,24)/t18-/m1/s1
InChIKeyLQVPYKCHIWPATB-GOSISDBHSA-N
XLogP4.00
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 127024865) is (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is OCc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)c1.
What is the InChIKey of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is LQVPYKCHIWPATB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-11-14-5-4-8-16(9-14)19-10-17-20(22-13-23-21(17)27-19)24-18(12-26)15-6-2-1-3-7-15/h1-10,13,18,25-26H,11-12H2,(H,22,23,24)/t18-/m1/s1.
What are the key properties of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 377.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 127024865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).