3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one

C19H23IN2O2S — CID 134257148

IUPAC3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC1(C)Cc2ccccc2-c2[nH]c(=S)n(CCOCCCI)c(=O)c21
InChIInChI=1S/C19H23IN2O2S/c1-19(2)12-13-6-3-4-7-14(13)16-15(19)17(23)22(18(25)21-16)9-11-24-10-5-8-20/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,25)
InChIKeyHPPYGDHNVDYLCE-UHFFFAOYSA-N
MW470.38 g/mol
LogP4.25
Rot. Bonds6

About 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one

3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 134257148) has the molecular formula C19H23IN2O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID134257148
Molecular FormulaC19H23IN2O2S
Molecular Weight470.38 g/mol
Exact Mass470.05
IUPAC Name3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC1(C)Cc2ccccc2-c2[nH]c(=S)n(CCOCCCI)c(=O)c21
InChIInChI=1S/C19H23IN2O2S/c1-19(2)12-13-6-3-4-7-14(13)16-15(19)17(23)22(18(25)21-16)9-11-24-10-5-8-20/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,25)
InChIKeyHPPYGDHNVDYLCE-UHFFFAOYSA-N
XLogP4.25
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 702333
3-cyclopentyl-5,5-dimethyl-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 20897586
3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 1212774
3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 5125777
5,5-dimethyl-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 39841289
3-(4-bromophenyl)-5,5-dimethyl-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 20897609
(5R)-5-ethyl-5-methyl-3-(2-methylpropyl)-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 92500350
5,5-diethyl-3-propyl-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 20897573
(5R)-3-cyclohexyl-5-ethyl-5-methyl-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 26823715
(5R)-5-ethyl-5-methyl-3-(2-methylphenyl)-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 26823784
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
CID 3763694

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (CID 134257148) is 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is CC1(C)Cc2ccccc2-c2[nH]c(=S)n(CCOCCCI)c(=O)c21.
What is the InChIKey of 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is HPPYGDHNVDYLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O2S/c1-19(2)12-13-6-3-4-7-14(13)16-15(19)17(23)22(18(25)21-16)9-11-24-10-5-8-20/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,25).
What are the key properties of 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 470.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 134257148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).