2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide

C26H35N3O2S — CID 135431226

IUPAC2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)C(CC)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H35N3O2S/c1-4-26(19-13-8-7-9-14-19)16-18-12-10-11-15-20(18)23-22(26)24(31)28-25(27-23)32-17-21(30)29(5-2)6-3/h10-12,15,19H,4-9,13-14,16-17H2,1-3H3,(H,27,28,31)
InChIKeyRLDJLWKCZVMGEX-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.18
Rot. Bonds7

About 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide

2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 135431226) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID135431226
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC Name2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)C(CC)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H35N3O2S/c1-4-26(19-13-8-7-9-14-19)16-18-12-10-11-15-20(18)23-22(26)24(31)28-25(27-23)32-17-21(30)29(5-2)6-3/h10-12,15,19H,4-9,13-14,16-17H2,1-3H3,(H,27,28,31)
InChIKeyRLDJLWKCZVMGEX-UHFFFAOYSA-N
XLogP5.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
CID 135832854
ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
CID 135673916
(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135714927
ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate
CID 135454588
5-ethyl-5-methyl-2-propylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135408917
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 17391649
(5R)-5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135761201
2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135464578
N,N-diethyl-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996837
N,N-diethyl-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135472826
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide (CID 135431226) is 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)C(CC)(C1CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is RLDJLWKCZVMGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-4-26(19-13-8-7-9-14-19)16-18-12-10-11-15-20(18)23-22(26)24(31)28-25(27-23)32-17-21(30)29(5-2)6-3/h10-12,15,19H,4-9,13-14,16-17H2,1-3H3,(H,27,28,31).
What are the key properties of 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide?
2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 453.65 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 135431226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).