3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate

C46H35N3O4S4 — CID 123774018

IUPAC3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate
SMILESC=c1c(C#N)c(O)n(CCCOC(=O)CSC(=S)c2ccccc2)c(=O)/c1=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C46H35N3O4S4/c1-31-38(44(51)48(45(52)39(31)29-47)26-11-27-53-43(50)30-55-46(54)33-12-5-2-6-13-33)28-37-22-23-41(56-37)42-25-24-40(57-42)32-18-20-36(21-19-32)49(34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-25,28,52H,1,11,26-27,30H2/b38-28-
InChIKeyLYSYQFGSHDOEKZ-AWYAZMPSSA-N
MW822.07 g/mol
LogP9.63
Rot. Bonds13

About 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate

3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate (PubChem CID 123774018) has the molecular formula C46H35N3O4S4 and a molecular weight of 822.07 g/mol. Its IUPAC name is 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate.

Molecular Properties

Compound Name3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate
PubChem CID123774018
Molecular FormulaC46H35N3O4S4
Molecular Weight822.07 g/mol
Exact Mass821.15
IUPAC Name3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate
SMILESC=c1c(C#N)c(O)n(CCCOC(=O)CSC(=S)c2ccccc2)c(=O)/c1=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C46H35N3O4S4/c1-31-38(44(51)48(45(52)39(31)29-47)26-11-27-53-43(50)30-55-46(54)33-12-5-2-6-13-33)28-37-22-23-41(56-37)42-25-24-40(57-42)32-18-20-36(21-19-32)49(34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-25,28,52H,1,11,26-27,30H2/b38-28-
InChIKeyLYSYQFGSHDOEKZ-AWYAZMPSSA-N
XLogP9.63
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.07
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate with MolForge

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Related Compounds

(5Z)-1-ethyl-2-hydroxy-4-methylidene-5-[(5-methylthiophen-2-yl)methylidene]-6-oxopyridine-3-carbonitrile
CID 123751311
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
CID 102283188
2-[5-[[5-[5-[4-(N-[4-[5-[5-[[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 72556011
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 102140999
(Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 122232142
2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637346

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate?
The IUPAC name of 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate (CID 123774018) is 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate.
What is the SMILES notation for 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate?
The canonical SMILES for 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate is C=c1c(C#N)c(O)n(CCCOC(=O)CSC(=S)c2ccccc2)c(=O)/c1=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.
What is the InChIKey of 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate?
The InChIKey is LYSYQFGSHDOEKZ-AWYAZMPSSA-N. The full InChI is InChI=1S/C46H35N3O4S4/c1-31-38(44(51)48(45(52)39(31)29-47)26-11-27-53-43(50)30-55-46(54)33-12-5-2-6-13-33)28-37-22-23-41(56-37)42-25-24-40(57-42)32-18-20-36(21-19-32)49(34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-25,28,52H,1,11,26-27,30H2/b38-28-.
What are the key properties of 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate?
3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate has a molecular weight of 822.07 g/mol, XLogP of 9.63, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-3-cyano-2-hydroxy-4-methylidene-6-oxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]propyl 2-(benzenecarbonothioylsulfanyl)acetate is sourced from PubChem (CID 123774018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).