2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

C14H13ClFNS — CID 11492888

IUPAC2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFc1ccc(-c2cc3c(s2)CCNCC3)cc1Cl
InChIInChI=1S/C14H13ClFNS/c15-11-7-9(1-2-12(11)16)14-8-10-3-5-17-6-4-13(10)18-14/h1-2,7-8,17H,3-6H2
InChIKeyDYVOEUPRQRVVLW-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.90
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 11492888) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID11492888
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFc1ccc(-c2cc3c(s2)CCNCC3)cc1Cl
InChIInChI=1S/C14H13ClFNS/c15-11-7-9(1-2-12(11)16)14-8-10-3-5-17-6-4-13(10)18-14/h1-2,7-8,17H,3-6H2
InChIKeyDYVOEUPRQRVVLW-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 11492888) is 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is Fc1ccc(-c2cc3c(s2)CCNCC3)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is DYVOEUPRQRVVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c15-11-7-9(1-2-12(11)16)14-8-10-3-5-17-6-4-13(10)18-14/h1-2,7-8,17H,3-6H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 281.78 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 11492888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).