trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol

C18H26N2O5S2 — CID 66822990

IUPACtrans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol
SMILESCOCOC[C@@H]1CC(c2csc3c(S(=O)(=O)C(C)(C)C)ncnc23)C[C@@H]1O
InChIInChI=1S/C18H26N2O5S2/c1-18(2,3)27(22,23)17-16-15(19-9-20-17)13(8-26-16)11-5-12(14(21)6-11)7-25-10-24-4/h8-9,11-12,14,21H,5-7,10H2,1-4H3/t11?,12-,14-/m0/s1
InChIKeySPSKNJMCEWGDFS-WGIUUAEBSA-N
MW414.55 g/mol
LogP2.74
Rot. Bonds6

About trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol

trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol (PubChem CID 66822990) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol
PubChem CID66822990
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Nametrans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol
SMILESCOCOC[C@@H]1CC(c2csc3c(S(=O)(=O)C(C)(C)C)ncnc23)C[C@@H]1O
InChIInChI=1S/C18H26N2O5S2/c1-18(2,3)27(22,23)17-16-15(19-9-20-17)13(8-26-16)11-5-12(14(21)6-11)7-25-10-24-4/h8-9,11-12,14,21H,5-7,10H2,1-4H3/t11?,12-,14-/m0/s1
InChIKeySPSKNJMCEWGDFS-WGIUUAEBSA-N
XLogP2.74
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol (CID 66822990) is trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol is COCOC[C@@H]1CC(c2csc3c(S(=O)(=O)C(C)(C)C)ncnc23)C[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol?
The InChIKey is SPSKNJMCEWGDFS-WGIUUAEBSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-18(2,3)27(22,23)17-16-15(19-9-20-17)13(8-26-16)11-5-12(14(21)6-11)7-25-10-24-4/h8-9,11-12,14,21H,5-7,10H2,1-4H3/t11?,12-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol?
trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol has a molecular weight of 414.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 66822990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).