1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride

C18H23Cl2N3OS — CID 70084193

IUPAC1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride
SMILESCCSc1nc2c(c(NCC(O)c3ccccc3Cl)n1)CCCC2.Cl
InChIInChI=1S/C18H22ClN3OS.ClH/c1-2-24-18-21-15-10-6-4-8-13(15)17(22-18)20-11-16(23)12-7-3-5-9-14(12)19;/h3,5,7,9,16,23H,2,4,6,8,10-11H2,1H3,(H,20,21,22);1H
InChIKeyBIDSAHOMIFTEBD-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.69
Rot. Bonds6

About 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride

1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride (PubChem CID 70084193) has the molecular formula C18H23Cl2N3OS and a molecular weight of 400.38 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride
PubChem CID70084193
Molecular FormulaC18H23Cl2N3OS
Molecular Weight400.38 g/mol
Exact Mass399.09
IUPAC Name1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride
SMILESCCSc1nc2c(c(NCC(O)c3ccccc3Cl)n1)CCCC2.Cl
InChIInChI=1S/C18H22ClN3OS.ClH/c1-2-24-18-21-15-10-6-4-8-13(15)17(22-18)20-11-16(23)12-7-3-5-9-14(12)19;/h3,5,7,9,16,23H,2,4,6,8,10-11H2,1H3,(H,20,21,22);1H
InChIKeyBIDSAHOMIFTEBD-UHFFFAOYSA-N
XLogP4.69
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride?
The IUPAC name of 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride (CID 70084193) is 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride.
What is the SMILES notation for 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride?
The canonical SMILES for 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride is CCSc1nc2c(c(NCC(O)c3ccccc3Cl)n1)CCCC2.Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride?
The InChIKey is BIDSAHOMIFTEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS.ClH/c1-2-24-18-21-15-10-6-4-8-13(15)17(22-18)20-11-16(23)12-7-3-5-9-14(12)19;/h3,5,7,9,16,23H,2,4,6,8,10-11H2,1H3,(H,20,21,22);1H.
What are the key properties of 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride?
1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride has a molecular weight of 400.38 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride is sourced from PubChem (CID 70084193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).