3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one

C22H17N3O3S2 — CID 33287086

IUPAC3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
SMILESCn1c(SCCn2c(=O)oc3ccccc32)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H17N3O3S2/c1-24-20(26)18-15(14-7-3-2-4-8-14)13-30-19(18)23-21(24)29-12-11-25-16-9-5-6-10-17(16)28-22(25)27/h2-10,13H,11-12H2,1H3
InChIKeyWZQOODWBRSZSQR-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.36
Rot. Bonds5

About 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one

3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one (PubChem CID 33287086) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
PubChem CID33287086
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
SMILESCn1c(SCCn2c(=O)oc3ccccc32)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H17N3O3S2/c1-24-20(26)18-15(14-7-3-2-4-8-14)13-30-19(18)23-21(24)29-12-11-25-16-9-5-6-10-17(16)28-22(25)27/h2-10,13H,11-12H2,1H3
InChIKeyWZQOODWBRSZSQR-UHFFFAOYSA-N
XLogP4.36
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one (CID 33287086) is 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one is Cn1c(SCCn2c(=O)oc3ccccc32)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
The InChIKey is WZQOODWBRSZSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-24-20(26)18-15(14-7-3-2-4-8-14)13-30-19(18)23-21(24)29-12-11-25-16-9-5-6-10-17(16)28-22(25)27/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one has a molecular weight of 435.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 33287086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).