1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol

C21H19ClN2OS2 — CID 91518895

IUPAC1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol
SMILESCC(O)CSc1ccc(N2C=Nc3cc(-c4ccc(Cl)cc4)sc3C2)cc1
InChIInChI=1S/C21H19ClN2OS2/c1-14(25)12-26-18-8-6-17(7-9-18)24-11-21-19(23-13-24)10-20(27-21)15-2-4-16(22)5-3-15/h2-10,13-14,25H,11-12H2,1H3
InChIKeyJIUZFDRKNSRAFE-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.22
Rot. Bonds5

About 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol

1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol (PubChem CID 91518895) has the molecular formula C21H19ClN2OS2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol
PubChem CID91518895
Molecular FormulaC21H19ClN2OS2
Molecular Weight414.98 g/mol
Exact Mass414.06
IUPAC Name1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol
SMILESCC(O)CSc1ccc(N2C=Nc3cc(-c4ccc(Cl)cc4)sc3C2)cc1
InChIInChI=1S/C21H19ClN2OS2/c1-14(25)12-26-18-8-6-17(7-9-18)24-11-21-19(23-13-24)10-20(27-21)15-2-4-16(22)5-3-15/h2-10,13-14,25H,11-12H2,1H3
InChIKeyJIUZFDRKNSRAFE-UHFFFAOYSA-N
XLogP6.22
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol (CID 91518895) is 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol is CC(O)CSc1ccc(N2C=Nc3cc(-c4ccc(Cl)cc4)sc3C2)cc1.
What is the InChIKey of 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol?
The InChIKey is JIUZFDRKNSRAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS2/c1-14(25)12-26-18-8-6-17(7-9-18)24-11-21-19(23-13-24)10-20(27-21)15-2-4-16(22)5-3-15/h2-10,13-14,25H,11-12H2,1H3.
What are the key properties of 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol?
1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol has a molecular weight of 414.98 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 91518895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).