2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide

C23H26FN3O4S2 — CID 24979743

IUPAC2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCOCCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C23H26FN3O4S2/c1-14(20(28)25-12-17-4-3-10-31-17)33-23-26-21-19(22(29)27(23)9-11-30-2)18(13-32-21)15-5-7-16(24)8-6-15/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,25,28)
InChIKeyKIJJRVHALVRYIV-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.69
Rot. Bonds9

About 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide

2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 24979743) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID24979743
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCOCCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C23H26FN3O4S2/c1-14(20(28)25-12-17-4-3-10-31-17)33-23-26-21-19(22(29)27(23)9-11-30-2)18(13-32-21)15-5-7-16(24)8-6-15/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,25,28)
InChIKeyKIJJRVHALVRYIV-UHFFFAOYSA-N
XLogP3.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide (CID 24979743) is 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide is COCCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is KIJJRVHALVRYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-14(20(28)25-12-17-4-3-10-31-17)33-23-26-21-19(22(29)27(23)9-11-30-2)18(13-32-21)15-5-7-16(24)8-6-15/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,25,28).
What are the key properties of 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 491.61 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 24979743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).