6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine

C21H18ClN3OS2 — CID 97001140

IUPAC6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC[S@@](=O)C[C@@H](Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12)c1ccccc1
InChIInChI=1S/C21H18ClN3OS2/c1-28(26)12-18(14-5-3-2-4-6-14)25-21-20-17(23-13-24-21)11-19(27-20)15-7-9-16(22)10-8-15/h2-11,13,18H,12H2,1H3,(H,23,24,25)/t18-,28-/m1/s1
InChIKeySYQUHSZXRHZGGI-KWMCUTETSA-N
MW427.98 g/mol
LogP5.54
Rot. Bonds6

About 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine

6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 97001140) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID97001140
Molecular FormulaC21H18ClN3OS2
Molecular Weight427.98 g/mol
Exact Mass427.06
IUPAC Name6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC[S@@](=O)C[C@@H](Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12)c1ccccc1
InChIInChI=1S/C21H18ClN3OS2/c1-28(26)12-18(14-5-3-2-4-6-14)25-21-20-17(23-13-24-21)11-19(27-20)15-7-9-16(22)10-8-15/h2-11,13,18H,12H2,1H3,(H,23,24,25)/t18-,28-/m1/s1
InChIKeySYQUHSZXRHZGGI-KWMCUTETSA-N
XLogP5.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine (CID 97001140) is 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine is C[S@@](=O)C[C@@H](Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12)c1ccccc1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is SYQUHSZXRHZGGI-KWMCUTETSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c1-28(26)12-18(14-5-3-2-4-6-14)25-21-20-17(23-13-24-21)11-19(27-20)15-7-9-16(22)10-8-15/h2-11,13,18H,12H2,1H3,(H,23,24,25)/t18-,28-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine?
6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 427.98 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 97001140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).