1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one

C29H31NO3S3 — CID 3134414

IUPAC1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one
SMILESCCOc1ccc2c(c1)/C(=C1/SC(C(C)=O)=C(c3ccccc3)S1)C(=S)C(C)(C)N2C(=O)C(C)CC
InChIInChI=1S/C29H31NO3S3/c1-7-17(3)27(32)30-22-15-14-20(33-8-2)16-21(22)23(26(34)29(30,5)6)28-35-24(18(4)31)25(36-28)19-12-10-9-11-13-19/h9-17H,7-8H2,1-6H3/b28-23+
InChIKeyXIXXJJJZPMUSBS-WEMUOSSPSA-N
MW537.77 g/mol
LogP7.73
Rot. Bonds6

About 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one

1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one (PubChem CID 3134414) has the molecular formula C29H31NO3S3 and a molecular weight of 537.77 g/mol. Its IUPAC name is 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one
PubChem CID3134414
Molecular FormulaC29H31NO3S3
Molecular Weight537.77 g/mol
Exact Mass537.15
IUPAC Name1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one
SMILESCCOc1ccc2c(c1)/C(=C1/SC(C(C)=O)=C(c3ccccc3)S1)C(=S)C(C)(C)N2C(=O)C(C)CC
InChIInChI=1S/C29H31NO3S3/c1-7-17(3)27(32)30-22-15-14-20(33-8-2)16-21(22)23(26(34)29(30,5)6)28-35-24(18(4)31)25(36-28)19-12-10-9-11-13-19/h9-17H,7-8H2,1-6H3/b28-23+
InChIKeyXIXXJJJZPMUSBS-WEMUOSSPSA-N
XLogP7.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 3114360
ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 6152770
dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3116597
ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 2066890
diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2862624
ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4918345
dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840842
1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
CID 3576765
(2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
CID 7299987
ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 6275110
ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 997413
dimethyl 2-[6-methoxy-2,2-dimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2871253

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one (CID 3134414) is 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one is CCOc1ccc2c(c1)/C(=C1/SC(C(C)=O)=C(c3ccccc3)S1)C(=S)C(C)(C)N2C(=O)C(C)CC.
What is the InChIKey of 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one?
The InChIKey is XIXXJJJZPMUSBS-WEMUOSSPSA-N. The full InChI is InChI=1S/C29H31NO3S3/c1-7-17(3)27(32)30-22-15-14-20(33-8-2)16-21(22)23(26(34)29(30,5)6)28-35-24(18(4)31)25(36-28)19-12-10-9-11-13-19/h9-17H,7-8H2,1-6H3/b28-23+.
What are the key properties of 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one?
1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one has a molecular weight of 537.77 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 3134414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).