2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C23H15N5O2S3 — CID 2552677

IUPAC2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESNn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H15N5O2S3/c24-28-21(30)19-15(13-6-2-1-3-7-13)12-31-20(19)26-23(28)32-11-14-10-18(29)27-16-8-4-5-9-17(16)33-22(27)25-14/h1-10,12H,11,24H2
InChIKeyZSBSFOBZGSDXOO-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.35
Rot. Bonds4

About 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2552677) has the molecular formula C23H15N5O2S3 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2552677
Molecular FormulaC23H15N5O2S3
Molecular Weight489.61 g/mol
Exact Mass489.04
IUPAC Name2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESNn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H15N5O2S3/c24-28-21(30)19-15(13-6-2-1-3-7-13)12-31-20(19)26-23(28)32-11-14-10-18(29)27-16-8-4-5-9-17(16)33-22(27)25-14/h1-10,12H,11,24H2
InChIKeyZSBSFOBZGSDXOO-UHFFFAOYSA-N
XLogP4.35
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2552677) is 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is Nn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is ZSBSFOBZGSDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O2S3/c24-28-21(30)19-15(13-6-2-1-3-7-13)12-31-20(19)26-23(28)32-11-14-10-18(29)27-16-8-4-5-9-17(16)33-22(27)25-14/h1-10,12H,11,24H2.
What are the key properties of 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 489.61 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2552677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).