Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol

C₄₁H₆₀FN₄PS — CID 156718354

About Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol

Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol (PubChem CID 156718354) has the molecular formula C₄₁H₆₀FN₄PS and a molecular weight of 691.00 g/mol. Its IUPAC name is ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol.

Molecular Properties

• Compound Name: Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol
• PubChem CID: 156718354
• Molecular Formula: C₄₁H₆₀FN₄PS
• Molecular Weight: 691.00 g/mol
• Exact Mass: 690.43
• IUPAC Name: ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol
• SMILES: C/C=C(\NCCc1cc(P(C)(=CNC2CCCC2)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC.CS
• InChI: InChI=1S/C36H44FN4P.2C2H6.CH4S/c1-6-33(29-21-25(3)35-28(22-29)11-10-19-39-35)38-20-18-32-23-34(42(5,7-2)24-40-31-12-8-9-13-31)26(4)36(41-32)27-14-16-30(37)17-15-27;3*1-2/h6,10-11,14-17,19,21-24,31,38,40H,7-9,12-13,18,20H2,1-5H3;2*1-2H3;2H,1H3/b33-6-
• InChIKey: QFKUOGLHMJYJFB-JLQFFZEPSA-N
• XLogP: 10.43
• TPSA: 49.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.00
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol?

The IUPAC name of Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol (CID 156718354) is ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol.

What is the SMILES notation for Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol?

The canonical SMILES for Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol is C/C=C(\NCCc1cc(P(C)(=CNC2CCCC2)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC.CS.

What is the InChIKey of Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol?

The InChIKey is QFKUOGLHMJYJFB-JLQFFZEPSA-N. The full InChI is InChI=1S/C36H44FN4P.2C2H6.CH4S/c1-6-33(29-21-25(3)35-28(22-29)11-10-19-39-35)38-20-18-32-23-34(42(5,7-2)24-40-31-12-8-9-13-31)26(4)36(41-32)27-14-16-30(37)17-15-27;3*1-2/h6,10-11,14-17,19,21-24,31,38,40H,7-9,12-13,18,20H2,1-5H3;2*1-2H3;2H,1H3/b33-6-;;;.

What are the key properties of Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol?

Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol has a molecular weight of 691.00 g/mol, XLogP of 10.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol is sourced from PubChem (CID 156718354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156718354 — identifiers, structure, computed properties (public domain)

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