4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C27H31F2N3O4S — CID 145129111

IUPAC4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc4c(N(C)C)cccc4c3)C2O)cc(F)c1F
InChIInChI=1S/C27H31F2N3O4S/c1-14-9-16(11-19(28)23(14)29)20(30)12-31-24-25(34)22(13-33)36-27(26(24)35)37-17-7-8-18-15(10-17)5-4-6-21(18)32(2)3/h4-12,22,24-27,31,33-35H,13,30H2,1-3H3/b20-12-
InChIKeyKXIYAQKJPLNGAO-NDENLUEZSA-N
MW531.63 g/mol
LogP2.94
Rot. Bonds7

About 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145129111) has the molecular formula C27H31F2N3O4S and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145129111
Molecular FormulaC27H31F2N3O4S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc4c(N(C)C)cccc4c3)C2O)cc(F)c1F
InChIInChI=1S/C27H31F2N3O4S/c1-14-9-16(11-19(28)23(14)29)20(30)12-31-24-25(34)22(13-33)36-27(26(24)35)37-17-7-8-18-15(10-17)5-4-6-21(18)32(2)3/h4-12,22,24-27,31,33-35H,13,30H2,1-3H3/b20-12-
InChIKeyKXIYAQKJPLNGAO-NDENLUEZSA-N
XLogP2.94
TPSA111.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145129111) is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is Cc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc4c(N(C)C)cccc4c3)C2O)cc(F)c1F.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is KXIYAQKJPLNGAO-NDENLUEZSA-N. The full InChI is InChI=1S/C27H31F2N3O4S/c1-14-9-16(11-19(28)23(14)29)20(30)12-31-24-25(34)22(13-33)36-27(26(24)35)37-17-7-8-18-15(10-17)5-4-6-21(18)32(2)3/h4-12,22,24-27,31,33-35H,13,30H2,1-3H3/b20-12-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 531.63 g/mol, XLogP of 2.94, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145129111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).