6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C21H21N5O2S2 — CID 136612932

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(CN3CCOC(Sc4ccccc4)C3)[nH]c(=O)c2s1
InChIInChI=1S/C21H21N5O2S2/c1-13-15(10-22-25-13)17-9-16-20(30-17)21(27)24-18(23-16)11-26-7-8-28-19(12-26)29-14-5-3-2-4-6-14/h2-6,9-10,19H,7-8,11-12H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyKHVOPXDWXJWXPD-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.63
Rot. Bonds5

About 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136612932) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136612932
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(CN3CCOC(Sc4ccccc4)C3)[nH]c(=O)c2s1
InChIInChI=1S/C21H21N5O2S2/c1-13-15(10-22-25-13)17-9-16-20(30-17)21(27)24-18(23-16)11-26-7-8-28-19(12-26)29-14-5-3-2-4-6-14/h2-6,9-10,19H,7-8,11-12H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyKHVOPXDWXJWXPD-UHFFFAOYSA-N
XLogP3.63
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136612932) is 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc(CN3CCOC(Sc4ccccc4)C3)[nH]c(=O)c2s1.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KHVOPXDWXJWXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-13-15(10-22-25-13)17-9-16-20(30-17)21(27)24-18(23-16)11-26-7-8-28-19(12-26)29-14-5-3-2-4-6-14/h2-6,9-10,19H,7-8,11-12H2,1H3,(H,22,25)(H,23,24,27).
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 439.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136612932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).