2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

C26H19FN4O4S — CID 3143630

IUPAC2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21)NCc1ccco1
InChIInChI=1S/C26H19FN4O4S/c27-17-7-9-18(10-8-17)31-25(34)21(24(33)29-26(31)36)12-16-14-30(22-6-2-1-5-20(16)22)15-23(32)28-13-19-4-3-11-35-19/h1-12,14H,13,15H2,(H,28,32)(H,29,33,36)
InChIKeyYVFDPAXICLMQTK-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.52
Rot. Bonds6

About 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3143630) has the molecular formula C26H19FN4O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3143630
Molecular FormulaC26H19FN4O4S
Molecular Weight502.53 g/mol
Exact Mass502.11
IUPAC Name2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21)NCc1ccco1
InChIInChI=1S/C26H19FN4O4S/c27-17-7-9-18(10-8-17)31-25(34)21(24(33)29-26(31)36)12-16-14-30(22-6-2-1-5-20(16)22)15-23(32)28-13-19-4-3-11-35-19/h1-12,14H,13,15H2,(H,28,32)(H,29,33,36)
InChIKeyYVFDPAXICLMQTK-UHFFFAOYSA-N
XLogP3.52
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126387114
N-(furan-2-ylmethyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 1321903
2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126135837
2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 2188648
2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2939717
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602
N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 126177853
2-[3-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366303
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 3143630) is 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is O=C(Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21)NCc1ccco1.
What is the InChIKey of 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is YVFDPAXICLMQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4S/c27-17-7-9-18(10-8-17)31-25(34)21(24(33)29-26(31)36)12-16-14-30(22-6-2-1-5-20(16)22)15-23(32)28-13-19-4-3-11-35-19/h1-12,14H,13,15H2,(H,28,32)(H,29,33,36).
What are the key properties of 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 502.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3143630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).