2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone

C16H13NO2S2 — CID 81266740

IUPAC2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
SMILESO=C(Cc1nc2ccccc2o1)c1cc2c(s1)CCSC2
InChIInChI=1S/C16H13NO2S2/c18-12(15-7-10-9-20-6-5-14(10)21-15)8-16-17-11-3-1-2-4-13(11)19-16/h1-4,7H,5-6,8-9H2
InChIKeyFJYQZJIACQDSHS-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.10
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone

2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone (PubChem CID 81266740) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
PubChem CID81266740
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
SMILESO=C(Cc1nc2ccccc2o1)c1cc2c(s1)CCSC2
InChIInChI=1S/C16H13NO2S2/c18-12(15-7-10-9-20-6-5-14(10)21-15)8-16-17-11-3-1-2-4-13(11)19-16/h1-4,7H,5-6,8-9H2
InChIKeyFJYQZJIACQDSHS-UHFFFAOYSA-N
XLogP4.10
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 28934887
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(2-fluorophenyl)ethanone
CID 81261552
2-(2,3-dihydro-1H-inden-5-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
CID 114974455
2-(2,4-difluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
CID 81261384
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
N-[2-(aminomethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261759
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
2-(1,3-benzoxazol-2-yl)-1-(2,4,6-trifluorophenyl)ethanone
CID 65099002
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-ethylthiophen-2-yl)methanone
CID 81269669
2-(1,3-benzoxazol-2-yl)-N-(thiolan-3-yl)acetamide
CID 45214897
(2,6-difluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 114972937

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone (CID 81266740) is 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone is O=C(Cc1nc2ccccc2o1)c1cc2c(s1)CCSC2.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone?
The InChIKey is FJYQZJIACQDSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c18-12(15-7-10-9-20-6-5-14(10)21-15)8-16-17-11-3-1-2-4-13(11)19-16/h1-4,7H,5-6,8-9H2.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone?
2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone has a molecular weight of 315.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone is sourced from PubChem (CID 81266740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).