(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

C22H21N5OS — CID 7865453

IUPAC(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2nnnn2-c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21N5OS/c1-15-14-20(16(2)26(15)18-10-6-4-7-11-18)21(28)17(3)29-22-23-24-25-27(22)19-12-8-5-9-13-19/h4-14,17H,1-3H3/t17-/m0/s1
InChIKeyYICCMIRUXOWUBL-KRWDZBQOSA-N
MW403.51 g/mol
LogP4.43
Rot. Bonds6

About (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 7865453) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID7865453
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2nnnn2-c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21N5OS/c1-15-14-20(16(2)26(15)18-10-6-4-7-11-18)21(28)17(3)29-22-23-24-25-27(22)19-12-8-5-9-13-19/h4-14,17H,1-3H3/t17-/m0/s1
InChIKeyYICCMIRUXOWUBL-KRWDZBQOSA-N
XLogP4.43
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
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1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 40972490
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 9274512
(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7262622
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 7634002
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (CID 7865453) is (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is Cc1cc(C(=O)[C@H](C)Sc2nnnn2-c2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is YICCMIRUXOWUBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-14-20(16(2)26(15)18-10-6-4-7-11-18)21(28)17(3)29-22-23-24-25-27(22)19-12-8-5-9-13-19/h4-14,17H,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 403.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7865453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).