2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid

C27H23F2NO4S3 — CID 142991254

IUPAC2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(NC(=O)CCCC2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)C=C1
InChIInChI=1S/C27H23F2NO4S3/c28-21-9-6-16(12-22(21)29)17-11-19(36-14-17)13-23-26(34)20(27(35)37-23)2-1-3-24(31)30-18-7-4-15(5-8-18)10-25(32)33/h4-7,9,11-14,18,20H,1-3,8,10H2,(H,30,31)(H,32,33)/b23-13-
InChIKeyCOSIIFDPDPOZPE-QRVIBDJDSA-N
MW559.68 g/mol
LogP6.31
Rot. Bonds9

About 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid

2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 142991254) has the molecular formula C27H23F2NO4S3 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid
PubChem CID142991254
Molecular FormulaC27H23F2NO4S3
Molecular Weight559.68 g/mol
Exact Mass559.08
IUPAC Name2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(NC(=O)CCCC2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)C=C1
InChIInChI=1S/C27H23F2NO4S3/c28-21-9-6-16(12-22(21)29)17-11-19(36-14-17)13-23-26(34)20(27(35)37-23)2-1-3-24(31)30-18-7-4-15(5-8-18)10-25(32)33/h4-7,9,11-14,18,20H,1-3,8,10H2,(H,30,31)(H,32,33)/b23-13-
InChIKeyCOSIIFDPDPOZPE-QRVIBDJDSA-N
XLogP6.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid (CID 142991254) is 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid is O=C(O)CC1=CCC(NC(=O)CCCC2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)C=C1.
What is the InChIKey of 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid?
The InChIKey is COSIIFDPDPOZPE-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H23F2NO4S3/c28-21-9-6-16(12-22(21)29)17-11-19(36-14-17)13-23-26(34)20(27(35)37-23)2-1-3-24(31)30-18-7-4-15(5-8-18)10-25(32)33/h4-7,9,11-14,18,20H,1-3,8,10H2,(H,30,31)(H,32,33)/b23-13-.
What are the key properties of 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid?
2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 559.68 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidenethiolan-3-yl]butanoylamino]cyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 142991254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).