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

IUPACethane;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
SMILESC/C=C(\NCCc1cc(P(C)(=CNC2CCCC2)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC.CS
InChIInChI=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-;;;
InChIKeyQFKUOGLHMJYJFB-JLQFFZEPSA-N
MW691.00 g/mol
LogP10.43
Rot. Bonds10

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 Nameethane;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 CID156718354
Molecular FormulaC41H60FN4PS
Molecular Weight691.00 g/mol
Exact Mass690.43
IUPAC Nameethane;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
SMILESC/C=C(\NCCc1cc(P(C)(=CNC2CCCC2)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC.CS
InChIInChI=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-;;;
InChIKeyQFKUOGLHMJYJFB-JLQFFZEPSA-N
XLogP10.43
TPSA49.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.00
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 156718355
N-[2-[4-(ethyl-methyl-methylidene-λ5-phosphanyl)-6-(3-fluoro-4-methylphenyl)-5-methyl-2-pyridinyl]ethyl]-1-(3-methyl-4-propoxyphenyl)prop-1-en-1-amine
CID 156718008
8-[cyclopropyl(methyl)amino]-N-[2-[7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]quinoline-6-carboxamide;ethanol;methane
CID 156718125
N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol
CID 156718084
8-(3-fluorophenyl)-6-propyl-1,7-naphthyridine
CID 174570438
1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
CID 156718349
N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
CID 165395665
8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide
CID 169241478
CID 165395578
CID 165395578
CID 156718359
CID 156718359
N-[7-(4-fluorophenyl)-5-[2-(methylamino)ethyl]-2,3-dihydrofuro[2,3-c]pyridin-3-yl]formamide
CID 156718310
acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine
CID 156718051

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).