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

C12H8BrClOS3 — CID 81261181

IUPAC(5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESO=C(c1cc(Cl)c(Br)s1)c1cc2c(s1)CCSC2
InChIInChI=1S/C12H8BrClOS3/c13-12-7(14)4-10(18-12)11(15)9-3-6-5-16-2-1-8(6)17-9/h3-4H,1-2,5H2
InChIKeyXZDQVZZONSAJHN-UHFFFAOYSA-N
MW379.75 g/mol
LogP5.25
Rot. Bonds2

About (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone

(5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (PubChem CID 81261181) has the molecular formula C12H8BrClOS3 and a molecular weight of 379.75 g/mol. Its IUPAC name is (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
PubChem CID81261181
Molecular FormulaC12H8BrClOS3
Molecular Weight379.75 g/mol
Exact Mass377.86
IUPAC Name(5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESO=C(c1cc(Cl)c(Br)s1)c1cc2c(s1)CCSC2
InChIInChI=1S/C12H8BrClOS3/c13-12-7(14)4-10(18-12)11(15)9-3-6-5-16-2-1-8(6)17-9/h3-4H,1-2,5H2
InChIKeyXZDQVZZONSAJHN-UHFFFAOYSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.75
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
(4-aminophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261881
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-ethylthiophen-2-yl)methanone
CID 81269669
(2,6-difluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 114972937
(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 104656925
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(3,4-dimethylphenyl)methanone
CID 81260815
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-ethylphenyl)methanone
CID 81268783
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanone
CID 115783386
2-(3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
CID 102865691
N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 107575004
(4-amino-3-fluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81260617
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone
CID 81261553

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (CID 81261181) is (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.
What is the SMILES notation for (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The canonical SMILES for (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is O=C(c1cc(Cl)c(Br)s1)c1cc2c(s1)CCSC2.
What is the InChIKey of (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The InChIKey is XZDQVZZONSAJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClOS3/c13-12-7(14)4-10(18-12)11(15)9-3-6-5-16-2-1-8(6)17-9/h3-4H,1-2,5H2.
What are the key properties of (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
(5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone has a molecular weight of 379.75 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chlorothiophen-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is sourced from PubChem (CID 81261181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).