7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide

C22H26N2O2S — CID 143869143

IUPAC7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide
SMILESC=C/C=C\C/C(=C\C)NC(=S)c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C22H26N2O2S/c1-5-9-10-11-17(6-2)23-21(27)19-14-16-12-13-18(24(7-3)8-4)15-20(16)26-22(19)25/h5-6,9-10,12-15H,1,7-8,11H2,2-4H3,(H,23,27)/b10-9-,17-6+
InChIKeyVLCIPWCPHZKEIP-ALPKGXSHSA-N
MW382.53 g/mol
LogP4.94
Rot. Bonds8

About 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide

7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide (PubChem CID 143869143) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide.

Molecular Properties

Compound Name7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide
PubChem CID143869143
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide
SMILESC=C/C=C\C/C(=C\C)NC(=S)c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C22H26N2O2S/c1-5-9-10-11-17(6-2)23-21(27)19-14-16-12-13-18(24(7-3)8-4)15-20(16)26-22(19)25/h5-6,9-10,12-15H,1,7-8,11H2,2-4H3,(H,23,27)/b10-9-,17-6+
InChIKeyVLCIPWCPHZKEIP-ALPKGXSHSA-N
XLogP4.94
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea
CID 5403478
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide
CID 5288792
N-[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]benzamide
CID 5452614
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide?
The IUPAC name of 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide (CID 143869143) is 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide.
What is the SMILES notation for 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide?
The canonical SMILES for 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide is C=C/C=C\C/C(=C\C)NC(=S)c1cc2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide?
The InChIKey is VLCIPWCPHZKEIP-ALPKGXSHSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-5-9-10-11-17(6-2)23-21(27)19-14-16-12-13-18(24(7-3)8-4)15-20(16)26-22(19)25/h5-6,9-10,12-15H,1,7-8,11H2,2-4H3,(H,23,27)/b10-9-,17-6+.
What are the key properties of 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide?
7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide has a molecular weight of 382.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide is sourced from PubChem (CID 143869143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).