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

C25H24N4O5S — CID 2939717

IUPAC2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NCC1CCCO1
InChIInChI=1S/C25H24N4O5S/c30-22(26-12-17-5-3-9-33-17)15-28-13-16(19-7-1-2-8-21(19)28)11-20-23(31)27-25(35)29(24(20)32)14-18-6-4-10-34-18/h1-2,4,6-8,10-11,13,17H,3,5,9,12,14-15H2,(H,26,30)(H,27,31,35)
InChIKeyWDBFKIHNOOGUQN-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.36
Rot. Bonds7

About 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

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 (PubChem CID 2939717) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2939717
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NCC1CCCO1
InChIInChI=1S/C25H24N4O5S/c30-22(26-12-17-5-3-9-33-17)15-28-13-16(19-7-1-2-8-21(19)28)11-20-23(31)27-25(35)29(24(20)32)14-18-6-4-10-34-18/h1-2,4,6-8,10-11,13,17H,3,5,9,12,14-15H2,(H,26,30)(H,27,31,35)
InChIKeyWDBFKIHNOOGUQN-UHFFFAOYSA-N
XLogP2.36
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NCC1CCCO1.
What is the InChIKey of 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?
The InChIKey is WDBFKIHNOOGUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c30-22(26-12-17-5-3-9-33-17)15-28-13-16(19-7-1-2-8-21(19)28)11-20-23(31)27-25(35)29(24(20)32)14-18-6-4-10-34-18/h1-2,4,6-8,10-11,13,17H,3,5,9,12,14-15H2,(H,26,30)(H,27,31,35).
What are the key properties of 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?
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 has a molecular weight of 492.56 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2939717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).