(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone

C16H15BrO2S2 — CID 104656925

IUPAC(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESCCOc1ccc(C(=O)c2cc3c(s2)CCSC3)cc1Br
InChIInChI=1S/C16H15BrO2S2/c1-2-19-13-4-3-10(7-12(13)17)16(18)15-8-11-9-20-6-5-14(11)21-15/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyMXALCHUBIJKLNG-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.93
Rot. Bonds4

About (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone

(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (PubChem CID 104656925) has the molecular formula C16H15BrO2S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
PubChem CID104656925
Molecular FormulaC16H15BrO2S2
Molecular Weight383.33 g/mol
Exact Mass381.97
IUPAC Name(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESCCOc1ccc(C(=O)c2cc3c(s2)CCSC3)cc1Br
InChIInChI=1S/C16H15BrO2S2/c1-2-19-13-4-3-10(7-12(13)17)16(18)15-8-11-9-20-6-5-14(11)21-15/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyMXALCHUBIJKLNG-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone with MolForge

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Related Compounds

(4-aminophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261881
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 43463349
(4-amino-3-fluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81260617
(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone
CID 79976793
(3-bromo-4-ethoxyphenyl)-(3-fluorophenyl)methanone
CID 104656786
(3-bromo-4-ethoxyphenyl)-(3-iodophenyl)methanone
CID 113438012
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3H-1,3-benzoxazol-2-one
CID 81265918
(3-bromo-4-ethoxyphenyl)-(3-ethylthiophen-2-yl)methanone
CID 104656774
(3-bromo-4-ethoxyphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 104656819
(2,6-difluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 114972937
(3-bromo-4-ethoxyphenyl)-(3-chloro-2-methylphenyl)methanone
CID 107096226

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The IUPAC name of (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (CID 104656925) is (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.
What is the SMILES notation for (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The canonical SMILES for (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is CCOc1ccc(C(=O)c2cc3c(s2)CCSC3)cc1Br.
What is the InChIKey of (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The InChIKey is MXALCHUBIJKLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S2/c1-2-19-13-4-3-10(7-12(13)17)16(18)15-8-11-9-20-6-5-14(11)21-15/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone has a molecular weight of 383.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is sourced from PubChem (CID 104656925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).