4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline

C16H15ClN2OS — CID 106600601

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline
SMILESClc1nc(C2CSc3ccccc3O2)nc2c1CCCC2
InChIInChI=1S/C16H15ClN2OS/c17-15-10-5-1-2-6-11(10)18-16(19-15)13-9-21-14-8-4-3-7-12(14)20-13/h3-4,7-8,13H,1-2,5-6,9H2
InChIKeyPPZGDGDVUZPERE-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.23
Rot. Bonds1

About 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline

4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline (PubChem CID 106600601) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline
PubChem CID106600601
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline
SMILESClc1nc(C2CSc3ccccc3O2)nc2c1CCCC2
InChIInChI=1S/C16H15ClN2OS/c17-15-10-5-1-2-6-11(10)18-16(19-15)13-9-21-14-8-4-3-7-12(14)20-13/h3-4,7-8,13H,1-2,5-6,9H2
InChIKeyPPZGDGDVUZPERE-UHFFFAOYSA-N
XLogP4.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106600629
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 106601914
4-chloro-2-(3,4-dihydro-2H-chromen-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 65407159
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 124675053
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
CID 106602002
N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
CID 106601961
4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 64981889
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106602068
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
CID 114205575

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline (CID 106600601) is 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline is Clc1nc(C2CSc3ccccc3O2)nc2c1CCCC2.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is PPZGDGDVUZPERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-15-10-5-1-2-6-11(10)18-16(19-15)13-9-21-14-8-4-3-7-12(14)20-13/h3-4,7-8,13H,1-2,5-6,9H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline?
4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 318.83 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 106600601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).