2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)

C44H38N10O4S3 — CID 160889142

IUPAC2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)
SMILESO=C(Nc1nn[nH]n1)C(Sc1ccccc1)c1ccccc1.O=C(Nc1nn[nH]n1)C(Sc1ccccc1)c1ccccc1.O=C(O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/2C15H13N5OS.C14H12O2S/c2*21-14(16-15-17-19-20-18-15)13(11-7-3-1-4-8-11)22-12-9-5-2-6-10-12;15-14(16)13(11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h2*1-10,13H,(H2,16,17,18,19,20,21);1-10,13H,(H,15,16)
InChIKeySOAMJENUCWVVSG-UHFFFAOYSA-N
MW867.06 g/mol
LogP8.95
Rot. Bonds14

About 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)

2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide) (PubChem CID 160889142) has the molecular formula C44H38N10O4S3 and a molecular weight of 867.06 g/mol. Its IUPAC name is 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide).

Molecular Properties

Compound Name2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)
PubChem CID160889142
Molecular FormulaC44H38N10O4S3
Molecular Weight867.06 g/mol
Exact Mass866.22
IUPAC Name2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)
SMILESO=C(Nc1nn[nH]n1)C(Sc1ccccc1)c1ccccc1.O=C(Nc1nn[nH]n1)C(Sc1ccccc1)c1ccccc1.O=C(O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/2C15H13N5OS.C14H12O2S/c2*21-14(16-15-17-19-20-18-15)13(11-7-3-1-4-8-11)22-12-9-5-2-6-10-12;15-14(16)13(11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h2*1-10,13H,(H2,16,17,18,19,20,21);1-10,13H,(H,15,16)
InChIKeySOAMJENUCWVVSG-UHFFFAOYSA-N
XLogP8.95
TPSA204.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.06
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

2-phenyl-2-phenylsulfanyl-N-pyrimidin-2-ylacetamide
CID 5196122
(2R)-N-(4,6-dimethylpyrimidin-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 40554986
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 6412172
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
(2S)-2-phenyl-2-phenylsulfanyl-N-pyridin-2-ylacetamide
CID 40546464
2-acetamido-2-phenyl-N-(2H-tetrazol-5-yl)acetamide
CID 154945979
N-(4-methylpyrimidin-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 17381762
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405
N-(2-hydroxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 42918814
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide
CID 10184981
(2S)-N-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2163801

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)?
The IUPAC name of 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide) (CID 160889142) is 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide).
What is the SMILES notation for 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)?
The canonical SMILES for 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide) is O=C(Nc1nn[nH]n1)C(Sc1ccccc1)c1ccccc1.O=C(Nc1nn[nH]n1)C(Sc1ccccc1)c1ccccc1.O=C(O)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)?
The InChIKey is SOAMJENUCWVVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13N5OS.C14H12O2S/c2*21-14(16-15-17-19-20-18-15)13(11-7-3-1-4-8-11)22-12-9-5-2-6-10-12;15-14(16)13(11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h2*1-10,13H,(H2,16,17,18,19,20,21);1-10,13H,(H,15,16).
What are the key properties of 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide)?
2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide) has a molecular weight of 867.06 g/mol, XLogP of 8.95, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-phenylsulfanylacetic acid;bis(2-phenyl-2-phenylsulfanyl-N-(2H-tetrazol-5-yl)acetamide) is sourced from PubChem (CID 160889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).