4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

C22H27BrN4O2S — CID 78352056

IUPAC4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)C2CC(Br)CCC2NC1=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H27BrN4O2S/c23-15-7-8-19-17(12-15)21(29)27(22(30)26-19)11-3-6-20(28)24-10-9-14-13-25-18-5-2-1-4-16(14)18/h1-2,4-5,13,15,17,19,25H,3,6-12H2,(H,24,28)(H,26,30)
InChIKeyYDEINOOBMWSAGI-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.26
Rot. Bonds7

About 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide (PubChem CID 78352056) has the molecular formula C22H27BrN4O2S and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
PubChem CID78352056
Molecular FormulaC22H27BrN4O2S
Molecular Weight491.46 g/mol
Exact Mass490.10
IUPAC Name4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)C2CC(Br)CCC2NC1=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H27BrN4O2S/c23-15-7-8-19-17(12-15)21(29)27(22(30)26-19)11-3-6-20(28)24-10-9-14-13-25-18-5-2-1-4-16(14)18/h1-2,4-5,13,15,17,19,25H,3,6-12H2,(H,24,28)(H,26,30)
InChIKeyYDEINOOBMWSAGI-UHFFFAOYSA-N
XLogP3.26
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 78328422
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 156592689
N-[2-(1H-indol-3-yl)ethyl]-6-pyrrol-1-ylhexanamide
CID 127253981
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 78340557
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 156591480
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 51924548
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
N-[2-(1H-indol-3-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4972045

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide (CID 78352056) is 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The canonical SMILES for 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide is O=C(CCCN1C(=O)C2CC(Br)CCC2NC1=S)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The InChIKey is YDEINOOBMWSAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2S/c23-15-7-8-19-17(12-15)21(29)27(22(30)26-19)11-3-6-20(28)24-10-9-14-13-25-18-5-2-1-4-16(14)18/h1-2,4-5,13,15,17,19,25H,3,6-12H2,(H,24,28)(H,26,30).
What are the key properties of 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide has a molecular weight of 491.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide is sourced from PubChem (CID 78352056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).