5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine

C15H11ClN2OS — CID 115539832

IUPAC5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(C3Cc4ccccc4S3)nc2cc1Cl
InChIInChI=1S/C15H11ClN2OS/c16-9-6-11-12(7-10(9)17)19-15(18-11)14-5-8-3-1-2-4-13(8)20-14/h1-4,6-7,14H,5,17H2
InChIKeySANXZUQHQBHWAV-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.45
Rot. Bonds1

About 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine

5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine (PubChem CID 115539832) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine
PubChem CID115539832
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(C3Cc4ccccc4S3)nc2cc1Cl
InChIInChI=1S/C15H11ClN2OS/c16-9-6-11-12(7-10(9)17)19-15(18-11)14-5-8-3-1-2-4-13(8)20-14/h1-4,6-7,14H,5,17H2
InChIKeySANXZUQHQBHWAV-UHFFFAOYSA-N
XLogP4.45
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine
CID 79214923
5-chloro-2-(2-phenylcyclopropyl)-1,3-benzoxazol-6-amine
CID 115539806
5-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-6-amine
CID 115539701
4-chloro-6-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-amine
CID 83240330
2-(2-chlorophenyl)-2,3-dihydro-1-benzothiophene
CID 102045962
2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine
CID 115539761
5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
CID 113331594
2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79206528
5-chloro-2-propan-2-yl-1,3-benzoxazol-6-amine
CID 115539699
(6-amino-5-chloro-1,3-benzoxazol-2-yl)methanol
CID 91636106
2-(3-bromo-5-chlorophenyl)-5-chloro-1,3-benzoxazol-6-amine
CID 107939135
5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
CID 103220838

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine (CID 115539832) is 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine is Nc1cc2oc(C3Cc4ccccc4S3)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine?
The InChIKey is SANXZUQHQBHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-9-6-11-12(7-10(9)17)19-15(18-11)14-5-8-3-1-2-4-13(8)20-14/h1-4,6-7,14H,5,17H2.
What are the key properties of 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine?
5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine has a molecular weight of 302.79 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115539832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).