2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone

C20H17N3OS — CID 118715881

IUPAC2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)[C@@H]1Cc2cncn2C(=S)N1
InChIInChI=1S/C20H17N3OS/c24-19(18-11-17-12-21-13-23(17)20(25)22-18)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11H2,(H,22,25)/t18-/m0/s1
InChIKeyRTFYYQGVLTZNJV-SFHVURJKSA-N
MW347.44 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone

2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (PubChem CID 118715881) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
PubChem CID118715881
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)[C@@H]1Cc2cncn2C(=S)N1
InChIInChI=1S/C20H17N3OS/c24-19(18-11-17-12-21-13-23(17)20(25)22-18)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11H2,(H,22,25)/t18-/m0/s1
InChIKeyRTFYYQGVLTZNJV-SFHVURJKSA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The IUPAC name of 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (CID 118715881) is 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The canonical SMILES for 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is O=C(Cc1ccc(-c2ccccc2)cc1)[C@@H]1Cc2cncn2C(=S)N1.
What is the InChIKey of 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The InChIKey is RTFYYQGVLTZNJV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N3OS/c24-19(18-11-17-12-21-13-23(17)20(25)22-18)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11H2,(H,22,25)/t18-/m0/s1.
What are the key properties of 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 118715881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).