2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide

C23H20N4O3S — CID 126396978

IUPAC2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C23H20N4O3S/c1-2-27-22(30)18(21(29)25-23(27)31)12-15-13-26(19-11-7-6-10-17(15)19)14-20(28)24-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,24,28)(H,25,29,31)/b18-12+
InChIKeyPKYBUSPOWLARAV-LDADJPATSA-N
MW432.51 g/mol
LogP2.93
Rot. Bonds5

About 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide

2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 126396978) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
PubChem CID126396978
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C23H20N4O3S/c1-2-27-22(30)18(21(29)25-23(27)31)12-15-13-26(19-11-7-6-10-17(15)19)14-20(28)24-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,24,28)(H,25,29,31)/b18-12+
InChIKeyPKYBUSPOWLARAV-LDADJPATSA-N
XLogP2.93
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-cyclopropyl-2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 2186603
2-[3-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366303
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
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
2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126099215
2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366404
2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366595
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
3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4593790
2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 2883553
2-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 2266112

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide (CID 126396978) is 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide is CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide?
The InChIKey is PKYBUSPOWLARAV-LDADJPATSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-2-27-22(30)18(21(29)25-23(27)31)12-15-13-26(19-11-7-6-10-17(15)19)14-20(28)24-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,24,28)(H,25,29,31)/b18-12+.
What are the key properties of 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide?
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 432.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 126396978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).