1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine

C15H15Cl2NS — CID 19826884

IUPAC1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine
SMILESCN1CCc2c(Cl)sc(Cl)c2C(c2ccccc2)C1
InChIInChI=1S/C15H15Cl2NS/c1-18-8-7-11-13(15(17)19-14(11)16)12(9-18)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyBEXXXQAYVHALKJ-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.67
Rot. Bonds1

About 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine

1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine (PubChem CID 19826884) has the molecular formula C15H15Cl2NS and a molecular weight of 312.26 g/mol. Its IUPAC name is 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine.

Molecular Properties

Compound Name1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine
PubChem CID19826884
Molecular FormulaC15H15Cl2NS
Molecular Weight312.26 g/mol
Exact Mass311.03
IUPAC Name1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine
SMILESCN1CCc2c(Cl)sc(Cl)c2C(c2ccccc2)C1
InChIInChI=1S/C15H15Cl2NS/c1-18-8-7-11-13(15(17)19-14(11)16)12(9-18)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyBEXXXQAYVHALKJ-UHFFFAOYSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine?
The IUPAC name of 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine (CID 19826884) is 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine.
What is the SMILES notation for 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine?
The canonical SMILES for 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine is CN1CCc2c(Cl)sc(Cl)c2C(c2ccccc2)C1.
What is the InChIKey of 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine?
The InChIKey is BEXXXQAYVHALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NS/c1-18-8-7-11-13(15(17)19-14(11)16)12(9-18)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3.
What are the key properties of 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine?
1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine has a molecular weight of 312.26 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine is sourced from PubChem (CID 19826884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).