N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

C22H23N5O2S — CID 159360880

IUPACN-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCc1cc(N)cc2c1CC(NC(=O)CCCSc1nc3ccccc3c(=O)[nH]1)=N2
InChIInChI=1S/C22H23N5O2S/c1-2-13-10-14(23)11-18-16(13)12-19(24-18)26-20(28)8-5-9-30-22-25-17-7-4-3-6-15(17)21(29)27-22/h3-4,6-7,10-11H,2,5,8-9,12,23H2,1H3,(H,24,26,28)(H,25,27,29)
InChIKeyICKHEXFHBAFPTI-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.34
Rot. Bonds6

About N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 159360880) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
PubChem CID159360880
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCc1cc(N)cc2c1CC(NC(=O)CCCSc1nc3ccccc3c(=O)[nH]1)=N2
InChIInChI=1S/C22H23N5O2S/c1-2-13-10-14(23)11-18-16(13)12-19(24-18)26-20(28)8-5-9-30-22-25-17-7-4-3-6-15(17)21(29)27-22/h3-4,6-7,10-11H,2,5,8-9,12,23H2,1H3,(H,24,26,28)(H,25,27,29)
InChIKeyICKHEXFHBAFPTI-UHFFFAOYSA-N
XLogP3.34
TPSA113.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide with MolForge

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Related Compounds

N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 156508880
N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 137310422
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135441869
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
6-amino-2-propylsulfanyl-3H-quinazolin-4-one
CID 136809622
N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 144584637

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 159360880) is N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is CCc1cc(N)cc2c1CC(NC(=O)CCCSc1nc3ccccc3c(=O)[nH]1)=N2.
What is the InChIKey of N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The InChIKey is ICKHEXFHBAFPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-13-10-14(23)11-18-16(13)12-19(24-18)26-20(28)8-5-9-30-22-25-17-7-4-3-6-15(17)21(29)27-22/h3-4,6-7,10-11H,2,5,8-9,12,23H2,1H3,(H,24,26,28)(H,25,27,29).
What are the key properties of N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide has a molecular weight of 421.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 159360880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).