(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C23H21FN2O2S2 — CID 4855551

IUPAC(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(s2)-c2cc(F)ccc2SC3)CC1
InChIInChI=1S/C23H21FN2O2S2/c1-28-19-5-3-2-4-18(19)25-8-10-26(11-9-25)23(27)21-12-15-14-29-20-7-6-16(24)13-17(20)22(15)30-21/h2-7,12-13H,8-11,14H2,1H3
InChIKeyMJBIHVNNUGKAMU-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.13
Rot. Bonds3

About (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4855551) has the molecular formula C23H21FN2O2S2 and a molecular weight of 440.57 g/mol. Its IUPAC name is (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID4855551
Molecular FormulaC23H21FN2O2S2
Molecular Weight440.57 g/mol
Exact Mass440.10
IUPAC Name(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(s2)-c2cc(F)ccc2SC3)CC1
InChIInChI=1S/C23H21FN2O2S2/c1-28-19-5-3-2-4-18(19)25-8-10-26(11-9-25)23(27)21-12-15-14-29-20-7-6-16(24)13-17(20)22(15)30-21/h2-7,12-13H,8-11,14H2,1H3
InChIKeyMJBIHVNNUGKAMU-UHFFFAOYSA-N
XLogP5.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 23602788
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CID 7494639
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 170043225
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 25355761
[4-(2-methoxyphenyl)piperazin-1-yl]-([1,2,5]thiadiazolo[3,4-b]pyridin-6-yl)methanone
CID 91948945
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
(5-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 50846112
(4-chlorothieno[3,2-c]quinolin-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46256029
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2030782
(6,8-difluoro-4-methoxyquinolin-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 4855551) is (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc3c(s2)-c2cc(F)ccc2SC3)CC1.
What is the InChIKey of (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MJBIHVNNUGKAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S2/c1-28-19-5-3-2-4-18(19)25-8-10-26(11-9-25)23(27)21-12-15-14-29-20-7-6-16(24)13-17(20)22(15)30-21/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 440.57 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4855551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).