methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate

C18H19ClN2O2S2 — CID 1484732

IUPACmethyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIInChI=1S/C18H19ClN2O2S2/c1-23-16(22)11-24-17-13-7-3-5-9-15(13)20-18(21-17)25-10-12-6-2-4-8-14(12)19/h2,4,6,8H,3,5,7,9-11H2,1H3
InChIKeyQVJKMOIEFZZPKW-UHFFFAOYSA-N
MW394.95 g/mol
LogP4.57
Rot. Bonds6

About methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate

methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate (PubChem CID 1484732) has the molecular formula C18H19ClN2O2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate
PubChem CID1484732
Molecular FormulaC18H19ClN2O2S2
Molecular Weight394.95 g/mol
Exact Mass394.06
IUPAC Namemethyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIInChI=1S/C18H19ClN2O2S2/c1-23-16(22)11-24-17-13-7-3-5-9-15(13)20-18(21-17)25-10-12-6-2-4-8-14(12)19/h2,4,6,8H,3,5,7,9-11H2,1H3
InChIKeyQVJKMOIEFZZPKW-UHFFFAOYSA-N
XLogP4.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate (CID 1484732) is methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate is COC(=O)CSc1nc(SCc2ccccc2Cl)nc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate?
The InChIKey is QVJKMOIEFZZPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S2/c1-23-16(22)11-24-17-13-7-3-5-9-15(13)20-18(21-17)25-10-12-6-2-4-8-14(12)19/h2,4,6,8H,3,5,7,9-11H2,1H3.
What are the key properties of methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate?
methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate has a molecular weight of 394.95 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 1484732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).