N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C20H19N3O3S — CID 41367995

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H]3CCSc4ccccc43)ccc21
InChIInChI=1S/C20H19N3O3S/c1-2-23-16-8-7-12(11-15(16)22-19(25)20(23)26)18(24)21-14-9-10-27-17-6-4-3-5-13(14)17/h3-8,11,14H,2,9-10H2,1H3,(H,21,24)(H,22,25)/t14-/m0/s1
InChIKeyUDBVBEBYEUVODX-AWEZNQCLSA-N
MW381.46 g/mol
LogP2.68
Rot. Bonds3

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 41367995) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID41367995
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H]3CCSc4ccccc43)ccc21
InChIInChI=1S/C20H19N3O3S/c1-2-23-16-8-7-12(11-15(16)22-19(25)20(23)26)18(24)21-14-9-10-27-17-6-4-3-5-13(14)17/h3-8,11,14H,2,9-10H2,1H3,(H,21,24)(H,22,25)/t14-/m0/s1
InChIKeyUDBVBEBYEUVODX-AWEZNQCLSA-N
XLogP2.68
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide 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

1-ethyl-2,3-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-quinoxaline-6-carboxamide
CID 2649526
N-(cyclohexylmethyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2574060
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
N-(2-amino-1-cyclopropylethyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 119616301
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
CID 119346233
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
1-ethyl-2,3-dioxo-N-(2-piperidin-3-ylethyl)-4H-quinoxaline-6-carboxamide;hydrochloride
CID 119558159
1-[2-(diethylamino)ethyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 7451494
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
CID 25324948
N-(1-amino-2-methylpropan-2-yl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 119523999
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 41367995) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H]3CCSc4ccccc43)ccc21.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is UDBVBEBYEUVODX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-23-16-8-7-12(11-15(16)22-19(25)20(23)26)18(24)21-14-9-10-27-17-6-4-3-5-13(14)17/h3-8,11,14H,2,9-10H2,1H3,(H,21,24)(H,22,25)/t14-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 41367995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).