2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

C22H15F3N4O2S3 — CID 71716255

IUPAC2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C22H15F3N4O2S3/c23-22(24,25)12-6-7-14-16(10-12)34-20(26-14)28-17(30)11-33-21-27-15-8-9-32-18(15)19(31)29(21)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,26,28,30)
InChIKeyKSTGTGUMVOFPSQ-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.24
Rot. Bonds5

About 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 71716255) has the molecular formula C22H15F3N4O2S3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID71716255
Molecular FormulaC22H15F3N4O2S3
Molecular Weight520.58 g/mol
Exact Mass520.03
IUPAC Name2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C22H15F3N4O2S3/c23-22(24,25)12-6-7-14-16(10-12)34-20(26-14)28-17(30)11-33-21-27-15-8-9-32-18(15)19(31)29(21)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,26,28,30)
InChIKeyKSTGTGUMVOFPSQ-UHFFFAOYSA-N
XLogP5.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (CID 71716255) is 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is KSTGTGUMVOFPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S3/c23-22(24,25)12-6-7-14-16(10-12)34-20(26-14)28-17(30)11-33-21-27-15-8-9-32-18(15)19(31)29(21)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,26,28,30).
What are the key properties of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 520.58 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 71716255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).