(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C22H18ClFN2OS2 — CID 23602788

IUPAC(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H18ClFN2OS2/c23-15-5-6-16-19(12-15)28-13-14-11-20(29-21(14)16)22(27)26-9-7-25(8-10-26)18-4-2-1-3-17(18)24/h1-6,11-12H,7-10,13H2
InChIKeyFKDOSTTYOZATRY-UHFFFAOYSA-N
MW444.98 g/mol
LogP5.78
Rot. Bonds2

About (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 23602788) has the molecular formula C22H18ClFN2OS2 and a molecular weight of 444.98 g/mol. Its IUPAC name is (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID23602788
Molecular FormulaC22H18ClFN2OS2
Molecular Weight444.98 g/mol
Exact Mass444.05
IUPAC Name(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H18ClFN2OS2/c23-15-5-6-16-19(12-15)28-13-14-11-20(29-21(14)16)22(27)26-9-7-25(8-10-26)18-4-2-1-3-17(18)24/h1-6,11-12H,7-10,13H2
InChIKeyFKDOSTTYOZATRY-UHFFFAOYSA-N
XLogP5.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-pyrrolidin-1-ylmethanone
CID 23602784
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 170043225
(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4855551
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
7-chloro-N-(2-chlorophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602879
(4-cyclohexylpiperazin-1-yl)-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 20889014
[4-(2-fluorophenyl)piperazin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107023625
[4-(2-fluorophenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone
CID 20877714
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 60510749
[4-(2-chlorophenyl)piperazin-1-yl]-(4,5-dichlorothiophen-2-yl)methanone
CID 110190687
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 23602666
7-chloro-N-(5-chloro-2-methylphenyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602831

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 23602788) is (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is FKDOSTTYOZATRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2OS2/c23-15-5-6-16-19(12-15)28-13-14-11-20(29-21(14)16)22(27)26-9-7-25(8-10-26)18-4-2-1-3-17(18)24/h1-6,11-12H,7-10,13H2.
What are the key properties of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 444.98 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 23602788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).