(2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C29H29N3OS — CID 2414001

IUPAC(2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29N3OS/c1-19-10-14-23(15-11-19)26-27(24-16-12-20(2)13-17-24)31-29(30-26)34-21(3)28(33)32-18-6-8-22-7-4-5-9-25(22)32/h4-5,7,9-17,21H,6,8,18H2,1-3H3,(H,30,31)/t21-/m0/s1
InChIKeyPARPTVCUBCQDHJ-NRFANRHFSA-N
MW467.64 g/mol
LogP6.82
Rot. Bonds5

About (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

(2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 2414001) has the molecular formula C29H29N3OS and a molecular weight of 467.64 g/mol. Its IUPAC name is (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID2414001
Molecular FormulaC29H29N3OS
Molecular Weight467.64 g/mol
Exact Mass467.20
IUPAC Name(2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29N3OS/c1-19-10-14-23(15-11-19)26-27(24-16-12-20(2)13-17-24)31-29(30-26)34-21(3)28(33)32-18-6-8-22-7-4-5-9-25(22)32/h4-5,7,9-17,21H,6,8,18H2,1-3H3,(H,30,31)/t21-/m0/s1
InChIKeyPARPTVCUBCQDHJ-NRFANRHFSA-N
XLogP6.82
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 4819310
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2483809
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)propan-1-one
CID 45106938
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720239
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 42885304
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78763321
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoate
CID 6919625
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 9457048
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23942557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 2414001) is (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is Cc1ccc(-c2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is PARPTVCUBCQDHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29N3OS/c1-19-10-14-23(15-11-19)26-27(24-16-12-20(2)13-17-24)31-29(30-26)34-21(3)28(33)32-18-6-8-22-7-4-5-9-25(22)32/h4-5,7,9-17,21H,6,8,18H2,1-3H3,(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
(2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 467.64 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 2414001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).