[3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol

C23H23Cl2F2N3OS — CID 138718281

IUPAC[3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol
SMILESCC/C(=C/C(C#Cc1c(F)ccc(NSc2cc(Cl)cc(CO)c2Cl)c1F)=C\N)C(C)N
InChIInChI=1S/C23H23Cl2F2N3OS/c1-3-15(13(2)29)8-14(11-28)4-5-18-19(26)6-7-20(23(18)27)30-32-21-10-17(24)9-16(12-31)22(21)25/h6-11,13,30-31H,3,12,28-29H2,1-2H3/b14-11+,15-8-
InChIKeyOYLOOSJNHQWYEP-REXKXQMVSA-N
MW498.43 g/mol
LogP5.76
Rot. Bonds7

About [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol

[3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol (PubChem CID 138718281) has the molecular formula C23H23Cl2F2N3OS and a molecular weight of 498.43 g/mol. Its IUPAC name is [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol.

Molecular Properties

Compound Name[3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol
PubChem CID138718281
Molecular FormulaC23H23Cl2F2N3OS
Molecular Weight498.43 g/mol
Exact Mass497.09
IUPAC Name[3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol
SMILESCC/C(=C/C(C#Cc1c(F)ccc(NSc2cc(Cl)cc(CO)c2Cl)c1F)=C\N)C(C)N
InChIInChI=1S/C23H23Cl2F2N3OS/c1-3-15(13(2)29)8-14(11-28)4-5-18-19(26)6-7-20(23(18)27)30-32-21-10-17(24)9-16(12-31)22(21)25/h6-11,13,30-31H,3,12,28-29H2,1-2H3/b14-11+,15-8-
InChIKeyOYLOOSJNHQWYEP-REXKXQMVSA-N
XLogP5.76
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol?
The IUPAC name of [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol (CID 138718281) is [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol.
What is the SMILES notation for [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol?
The canonical SMILES for [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol is CC/C(=C/C(C#Cc1c(F)ccc(NSc2cc(Cl)cc(CO)c2Cl)c1F)=C\N)C(C)N.
What is the InChIKey of [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol?
The InChIKey is OYLOOSJNHQWYEP-REXKXQMVSA-N. The full InChI is InChI=1S/C23H23Cl2F2N3OS/c1-3-15(13(2)29)8-14(11-28)4-5-18-19(26)6-7-20(23(18)27)30-32-21-10-17(24)9-16(12-31)22(21)25/h6-11,13,30-31H,3,12,28-29H2,1-2H3/b14-11+,15-8-.
What are the key properties of [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol?
[3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol has a molecular weight of 498.43 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol is sourced from PubChem (CID 138718281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).