1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea

C19H16ClN5OS — CID 3002310

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C19H16ClN5OS/c20-13-7-8-17(22-12-13)23-19(27)21-9-11-25-15-5-2-1-4-14(15)24-10-3-6-16(24)18(25)26/h1-8,10,12H,9,11H2,(H2,21,22,23,27)
InChIKeyZCKNONYSBMLROJ-UHFFFAOYSA-N
MW397.89 g/mol
LogP3.29
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea (PubChem CID 3002310) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
PubChem CID3002310
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C19H16ClN5OS/c20-13-7-8-17(22-12-13)23-19(27)21-9-11-25-15-5-2-1-4-14(15)24-10-3-6-16(24)18(25)26/h1-8,10,12H,9,11H2,(H2,21,22,23,27)
InChIKeyZCKNONYSBMLROJ-UHFFFAOYSA-N
XLogP3.29
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea 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-(5-bromo-2-pyridinyl)-3-[2-(7-chloro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
CID 3003042
N-[(4-chlorophenyl)methyl]-4-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522604
1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
CID 19686299
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048122
1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea
CID 3002937
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 24741035
2-bromo-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 1335961
1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 19686288
N-(5-chloro-2-pyridinyl)-2-(1-methylindol-3-yl)acetamide
CID 4568690
2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22522552

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea (CID 3002310) is 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea is O=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The InChIKey is ZCKNONYSBMLROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c20-13-7-8-17(22-12-13)23-19(27)21-9-11-25-15-5-2-1-4-14(15)24-10-3-6-16(24)18(25)26/h1-8,10,12H,9,11H2,(H2,21,22,23,27).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea has a molecular weight of 397.89 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea is sourced from PubChem (CID 3002310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).