2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C20H20N4O2S — CID 166612058

IUPAC2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCCNC(=O)/C=C/c1n[nH]c2cc(Sc3ccccc3C(=O)NC)ccc12
InChIInChI=1S/C20H20N4O2S/c1-3-22-19(25)11-10-16-14-9-8-13(12-17(14)24-23-16)27-18-7-5-4-6-15(18)20(26)21-2/h4-12H,3H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)/b11-10+
InChIKeyXRZDYFBPFMJZNL-ZHACJKMWSA-N
MW380.47 g/mol
LogP3.22
Rot. Bonds6

About 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 166612058) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID166612058
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCCNC(=O)/C=C/c1n[nH]c2cc(Sc3ccccc3C(=O)NC)ccc12
InChIInChI=1S/C20H20N4O2S/c1-3-22-19(25)11-10-16-14-9-8-13(12-17(14)24-23-16)27-18-7-5-4-6-15(18)20(26)21-2/h4-12H,3H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)/b11-10+
InChIKeyXRZDYFBPFMJZNL-ZHACJKMWSA-N
XLogP3.22
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 166612058) is 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CCNC(=O)/C=C/c1n[nH]c2cc(Sc3ccccc3C(=O)NC)ccc12.
What is the InChIKey of 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is XRZDYFBPFMJZNL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-22-19(25)11-10-16-14-9-8-13(12-17(14)24-23-16)27-18-7-5-4-6-15(18)20(26)21-2/h4-12H,3H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)/b11-10+.
What are the key properties of 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 380.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 166612058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).