N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C15H13BrFNOS2 — CID 80712161

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H13BrFNOS2/c16-11-1-2-12(17)9(5-11)7-18-15(19)14-6-10-8-20-4-3-13(10)21-14/h1-2,5-6H,3-4,7-8H2,(H,18,19)
InChIKeyPXGMIRHUDDFOSA-UHFFFAOYSA-N
MW386.31 g/mol
LogP4.37
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 80712161) has the molecular formula C15H13BrFNOS2 and a molecular weight of 386.31 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID80712161
Molecular FormulaC15H13BrFNOS2
Molecular Weight386.31 g/mol
Exact Mass384.96
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H13BrFNOS2/c16-11-1-2-12(17)9(5-11)7-18-15(19)14-6-10-8-20-4-3-13(10)21-14/h1-2,5-6H,3-4,7-8H2,(H,18,19)
InChIKeyPXGMIRHUDDFOSA-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide with MolForge

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Related Compounds

N-[(4-bromophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709060
N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114317282
N-[(4-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80711669
N-(3,3-difluoro-2-hydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103770045
2-(5-bromo-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
CID 115839435
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
2-(2,4-difluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
CID 81261384
N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114008438
N-(2-bromo-3-methoxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113274560
N-(2-aminocyclohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261131
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 80712161) is N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is O=C(NCc1cc(Br)ccc1F)c1cc2c(s1)CCSC2.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is PXGMIRHUDDFOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS2/c16-11-1-2-12(17)9(5-11)7-18-15(19)14-6-10-8-20-4-3-13(10)21-14/h1-2,5-6H,3-4,7-8H2,(H,18,19).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 386.31 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 80712161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).