2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole

C14H16ClNOS — CID 65179946

IUPAC2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole
SMILESClCCCc1ncc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C14H16ClNOS/c15-7-3-6-14-16-9-11(17-14)13-8-10-4-1-2-5-12(10)18-13/h8-9H,1-7H2
InChIKeyYTYRALSNYPJHTO-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.45
Rot. Bonds4

About 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole

2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole (PubChem CID 65179946) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole
PubChem CID65179946
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole
SMILESClCCCc1ncc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C14H16ClNOS/c15-7-3-6-14-16-9-11(17-14)13-8-10-4-1-2-5-12(10)18-13/h8-9H,1-7H2
InChIKeyYTYRALSNYPJHTO-UHFFFAOYSA-N
XLogP4.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine
CID 65183360
N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55039601
2-(3-chloropropyl)-5-(2,5-dimethylpyrazol-3-yl)-1,3-oxazole
CID 66127379
2-(3-chloropropyl)-5-(4-ethylphenyl)-1,3-oxazole
CID 65180183
5-(2-bromo-5-fluorophenyl)-2-(3-chloropropyl)-1,3-oxazole
CID 65179881
2-(3-chloropropyl)-5-(furan-2-yl)-1,3-oxazole
CID 65179426
N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 112799683
2-(3-chloropropyl)-5-(2,4-difluorophenyl)-1,3-oxazole
CID 65179486
5-(2-chloro-4-fluorophenyl)-2-(3-chloropropyl)-1,3-oxazole
CID 65179612
N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine
CID 79996430
N,1-dimethyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrazol-4-amine
CID 75507569
N-[3-[5-(4,5-dimethylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-2-amine
CID 65238025

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole?
The IUPAC name of 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole (CID 65179946) is 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole is ClCCCc1ncc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole?
The InChIKey is YTYRALSNYPJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c15-7-3-6-14-16-9-11(17-14)13-8-10-4-1-2-5-12(10)18-13/h8-9H,1-7H2.
What are the key properties of 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole?
2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole has a molecular weight of 281.81 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-oxazole is sourced from PubChem (CID 65179946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).