2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol

C21H29FN4O3S2 — CID 19894000

IUPAC2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol
SMILESCc1cc(CSCCN/C(=C/[N+](=O)[O-])NCC(O)c2ccc(F)cc2)sc1CN(C)C
InChIInChI=1S/C21H29FN4O3S2/c1-15-10-18(31-20(15)12-25(2)3)14-30-9-8-23-21(13-26(28)29)24-11-19(27)16-4-6-17(22)7-5-16/h4-7,10,13,19,23-24,27H,8-9,11-12,14H2,1-3H3/b21-13-
InChIKeyUGMUQCYPULZTON-BKUYFWCQSA-N
MW468.62 g/mol
LogP3.48
Rot. Bonds13

About 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol

2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol (PubChem CID 19894000) has the molecular formula C21H29FN4O3S2 and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol
PubChem CID19894000
Molecular FormulaC21H29FN4O3S2
Molecular Weight468.62 g/mol
Exact Mass468.17
IUPAC Name2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol
SMILESCc1cc(CSCCN/C(=C/[N+](=O)[O-])NCC(O)c2ccc(F)cc2)sc1CN(C)C
InChIInChI=1S/C21H29FN4O3S2/c1-15-10-18(31-20(15)12-25(2)3)14-30-9-8-23-21(13-26(28)29)24-11-19(27)16-4-6-17(22)7-5-16/h4-7,10,13,19,23-24,27H,8-9,11-12,14H2,1-3H3/b21-13-
InChIKeyUGMUQCYPULZTON-BKUYFWCQSA-N
XLogP3.48
TPSA90.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol (CID 19894000) is 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol is Cc1cc(CSCCN/C(=C/[N+](=O)[O-])NCC(O)c2ccc(F)cc2)sc1CN(C)C.
What is the InChIKey of 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol?
The InChIKey is UGMUQCYPULZTON-BKUYFWCQSA-N. The full InChI is InChI=1S/C21H29FN4O3S2/c1-15-10-18(31-20(15)12-25(2)3)14-30-9-8-23-21(13-26(28)29)24-11-19(27)16-4-6-17(22)7-5-16/h4-7,10,13,19,23-24,27H,8-9,11-12,14H2,1-3H3/b21-13-.
What are the key properties of 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol?
2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol has a molecular weight of 468.62 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 19894000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).