[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C21H23FN4O5S2 — CID 55450750

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)sc2n1
InChIInChI=1S/C21H23FN4O5S2/c1-13-17-19(31-3)23-16(12-30-2)24-20(17)32-18(13)21(27)25-7-9-26(10-8-25)33(28,29)15-6-4-5-14(22)11-15/h4-6,11H,7-10,12H2,1-3H3
InChIKeyJKSGRKGBGAAYJV-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.44
Rot. Bonds6

About [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 55450750) has the molecular formula C21H23FN4O5S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID55450750
Molecular FormulaC21H23FN4O5S2
Molecular Weight494.57 g/mol
Exact Mass494.11
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)sc2n1
InChIInChI=1S/C21H23FN4O5S2/c1-13-17-19(31-3)23-16(12-30-2)24-20(17)32-18(13)21(27)25-7-9-26(10-8-25)33(28,29)15-6-4-5-14(22)11-15/h4-6,11H,7-10,12H2,1-3H3
InChIKeyJKSGRKGBGAAYJV-UHFFFAOYSA-N
XLogP2.44
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 55450750) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is COCc1nc(OC)c2c(C)c(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)sc2n1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is JKSGRKGBGAAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5S2/c1-13-17-19(31-3)23-16(12-30-2)24-20(17)32-18(13)21(27)25-7-9-26(10-8-25)33(28,29)15-6-4-5-14(22)11-15/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 494.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 55450750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).