2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

C15H14BrNO2S2 — CID 81267513

IUPAC2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESO=[N+]([O-])c1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1
InChIInChI=1S/C15H14BrNO2S2/c16-13(7-10-1-3-12(4-2-10)17(18)19)15-8-11-9-20-6-5-14(11)21-15/h1-4,8,13H,5-7,9H2
InChIKeyZWKJUAKROMOPJC-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.12
Rot. Bonds4

About 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81267513) has the molecular formula C15H14BrNO2S2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81267513
Molecular FormulaC15H14BrNO2S2
Molecular Weight384.32 g/mol
Exact Mass382.96
IUPAC Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESO=[N+]([O-])c1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1
InChIInChI=1S/C15H14BrNO2S2/c16-13(7-10-1-3-12(4-2-10)17(18)19)15-8-11-9-20-6-5-14(11)21-15/h1-4,8,13H,5-7,9H2
InChIKeyZWKJUAKROMOPJC-UHFFFAOYSA-N
XLogP5.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63544677
2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 63016009
2-(3-bromo-4-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 115779710
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
2-(3-bromo-5-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 115822790
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
CID 63017990
2-(5-bromo-3-pyridinyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
CID 105036782
[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-thiophen-3-ylethyl]hydrazine
CID 105297674
2-(2,6-dichlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 115782584
4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
CID 63544495

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81267513) is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is O=[N+]([O-])c1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1.
What is the InChIKey of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is ZWKJUAKROMOPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S2/c16-13(7-10-1-3-12(4-2-10)17(18)19)15-8-11-9-20-6-5-14(11)21-15/h1-4,8,13H,5-7,9H2.
What are the key properties of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 384.32 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81267513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).