2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone

C27H28N4O2S — CID 1432809

IUPAC2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C27H28N4O2S/c1-17-14-27(2,3)31(23-11-10-19(33-4)13-20(17)23)25(32)16-34-24-12-9-18(15-28-24)26-29-21-7-5-6-8-22(21)30-26/h5-13,15,17H,14,16H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyJZWUMZZAEDJXCZ-QGZVFWFLSA-N
MW472.61 g/mol
LogP6.04
Rot. Bonds5

About 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone

2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone (PubChem CID 1432809) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
PubChem CID1432809
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C27H28N4O2S/c1-17-14-27(2,3)31(23-11-10-19(33-4)13-20(17)23)25(32)16-34-24-12-9-18(15-28-24)26-29-21-7-5-6-8-22(21)30-26/h5-13,15,17H,14,16H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyJZWUMZZAEDJXCZ-QGZVFWFLSA-N
XLogP6.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
The IUPAC name of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone (CID 1432809) is 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone is COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1.
What is the InChIKey of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
The InChIKey is JZWUMZZAEDJXCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17-14-27(2,3)31(23-11-10-19(33-4)13-20(17)23)25(32)16-34-24-12-9-18(15-28-24)26-29-21-7-5-6-8-22(21)30-26/h5-13,15,17H,14,16H2,1-4H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone has a molecular weight of 472.61 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone is sourced from PubChem (CID 1432809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).