(5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H20ClN3O2S — CID 2034696

IUPAC(5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIInChI=1S/C18H20ClN3O2S/c1-2-22-17(24)14(16(23)20-18(22)25)11-12-4-5-15-13(10-12)6-9-21(15)8-3-7-19/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,23,25)/b14-11+
InChIKeyHPSFTRGEUOVXOV-SDNWHVSQSA-N
MW377.90 g/mol
LogP2.32
Rot. Bonds5

About (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2034696) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2034696
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name(5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIInChI=1S/C18H20ClN3O2S/c1-2-22-17(24)14(16(23)20-18(22)25)11-12-4-5-15-13(10-12)6-9-21(15)8-3-7-19/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,23,25)/b14-11+
InChIKeyHPSFTRGEUOVXOV-SDNWHVSQSA-N
XLogP2.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2034696) is (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HPSFTRGEUOVXOV-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-2-22-17(24)14(16(23)20-18(22)25)11-12-4-5-15-13(10-12)6-9-21(15)8-3-7-19/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,23,25)/b14-11+.
What are the key properties of (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 377.90 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2034696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).