2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide

C23H16F3N5O2S — CID 33364374

IUPAC2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
SMILESO=C(Cn1cnc2sccc2c1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C23H16F3N5O2S/c24-23(25,26)22-28-16-7-6-14(10-17(16)29-22)19(13-4-2-1-3-5-13)30-18(32)11-31-12-27-20-15(21(31)33)8-9-34-20/h1-10,12,19H,11H2,(H,28,29)(H,30,32)/t19-/m0/s1
InChIKeyJTVFVCUBDDBVAF-IBGZPJMESA-N
MW483.48 g/mol
LogP4.26
Rot. Bonds5

About 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide

2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide (PubChem CID 33364374) has the molecular formula C23H16F3N5O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
PubChem CID33364374
Molecular FormulaC23H16F3N5O2S
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
SMILESO=C(Cn1cnc2sccc2c1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C23H16F3N5O2S/c24-23(25,26)22-28-16-7-6-14(10-17(16)29-22)19(13-4-2-1-3-5-13)30-18(32)11-31-12-27-20-15(21(31)33)8-9-34-20/h1-10,12,19H,11H2,(H,28,29)(H,30,32)/t19-/m0/s1
InChIKeyJTVFVCUBDDBVAF-IBGZPJMESA-N
XLogP4.26
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide (CID 33364374) is 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide is O=C(Cn1cnc2sccc2c1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
The InChIKey is JTVFVCUBDDBVAF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H16F3N5O2S/c24-23(25,26)22-28-16-7-6-14(10-17(16)29-22)19(13-4-2-1-3-5-13)30-18(32)11-31-12-27-20-15(21(31)33)8-9-34-20/h1-10,12,19H,11H2,(H,28,29)(H,30,32)/t19-/m0/s1.
What are the key properties of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide has a molecular weight of 483.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide is sourced from PubChem (CID 33364374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).