2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide

C22H25N3O3S2 — CID 24687890

IUPAC2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H25N3O3S2/c1-3-25-21(27)18-17(15-8-5-4-6-9-15)13-29-20(18)24-22(25)30-14(2)19(26)23-12-16-10-7-11-28-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,26)
InChIKeyIYLNXCOAEWILIJ-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.92
Rot. Bonds7

About 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide

2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 24687890) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID24687890
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H25N3O3S2/c1-3-25-21(27)18-17(15-8-5-4-6-9-15)13-29-20(18)24-22(25)30-14(2)19(26)23-12-16-10-7-11-28-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,26)
InChIKeyIYLNXCOAEWILIJ-UHFFFAOYSA-N
XLogP3.92
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide (CID 24687890) is 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide is CCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is IYLNXCOAEWILIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-25-21(27)18-17(15-8-5-4-6-9-15)13-29-20(18)24-22(25)30-14(2)19(26)23-12-16-10-7-11-28-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,26).
What are the key properties of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 443.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 24687890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).