1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C27H20OS — CID 175250910

IUPAC1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESO=C(c1csc2ccccc12)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C27H20OS/c28-27(25-16-29-26-8-4-3-7-23(25)26)19-10-9-18-12-13-21-20-6-2-1-5-17(20)11-14-22(21)24(18)15-19/h1-8,12-16,19H,9-11H2
InChIKeyZINXINUKZVMWPE-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.13
Rot. Bonds2

About 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 175250910) has the molecular formula C27H20OS and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID175250910
Molecular FormulaC27H20OS
Molecular Weight392.52 g/mol
Exact Mass392.12
IUPAC Name1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESO=C(c1csc2ccccc12)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C27H20OS/c28-27(25-16-29-26-8-4-3-7-23(25)26)19-10-9-18-12-13-21-20-6-2-1-5-17(20)11-14-22(21)24(18)15-19/h1-8,12-16,19H,9-11H2
InChIKeyZINXINUKZVMWPE-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

phenyl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511724
(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525868
1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250927
2-(benzylamino)-1-(1,2,3,6-tetrahydrochrysen-3-yl)ethanone
CID 175248092
1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511581
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667
1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511733
1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525826
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525730
[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511589
(6-morpholin-4-yl-3-pyridinyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511690

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 175250910) is 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is O=C(c1csc2ccccc12)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.
What is the InChIKey of 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is ZINXINUKZVMWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20OS/c28-27(25-16-29-26-8-4-3-7-23(25)26)19-10-9-18-12-13-21-20-6-2-1-5-17(20)11-14-22(21)24(18)15-19/h1-8,12-16,19H,9-11H2.
What are the key properties of 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 392.52 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 175250910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).