N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

C21H21N3O2S — CID 9490294

IUPACN-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H21N3O2S/c25-20(22-10-12-27-14-15-5-2-1-3-6-15)16-8-9-17-18(13-16)23-19-7-4-11-24(19)21(17)26/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25)
InChIKeyFLYSRWUWKQEFEL-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.01
Rot. Bonds6

About N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 9490294) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID9490294
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H21N3O2S/c25-20(22-10-12-27-14-15-5-2-1-3-6-15)16-8-9-17-18(13-16)23-19-7-4-11-24(19)21(17)26/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25)
InChIKeyFLYSRWUWKQEFEL-UHFFFAOYSA-N
XLogP3.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-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

N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550997
N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17435314
N-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9490164
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-benzyl-11-oxo-N-propan-2-yl-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551015
N-[3-(diethylamino)propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550935

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 9490294) is N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is O=C(NCCSCc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is FLYSRWUWKQEFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(22-10-12-27-14-15-5-2-1-3-6-15)16-8-9-17-18(13-16)23-19-7-4-11-24(19)21(17)26/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25).
What are the key properties of N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 9490294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).