(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone

C18H18ClNO3S2 — CID 23602626

IUPAC(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C18H18ClNO3S2/c1-11-4-2-3-7-20(11)18(21)15-8-12-10-25(22,23)16-9-13(19)5-6-14(16)17(12)24-15/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyGOWWCCZAEJXAAT-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.37
Rot. Bonds1

About (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone

(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 23602626) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
PubChem CID23602626
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Name(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C18H18ClNO3S2/c1-11-4-2-3-7-20(11)18(21)15-8-12-10-25(22,23)16-9-13(19)5-6-14(16)17(12)24-15/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyGOWWCCZAEJXAAT-UHFFFAOYSA-N
XLogP4.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 23602624
7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 92901701
7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602751
(4-chloro-2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43176497
7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602611
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602672
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 23602497
[5-(4-chloro-2-methylphenyl)furan-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94076411
7-chloro-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602609
(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-pyrrolidin-1-ylmethanone
CID 23602784
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975

Frequently Asked Questions

What is the IUPAC name of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone (CID 23602626) is (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2.
What is the InChIKey of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is GOWWCCZAEJXAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c1-11-4-2-3-7-20(11)18(21)15-8-12-10-25(22,23)16-9-13(19)5-6-14(16)17(12)24-15/h5-6,8-9,11H,2-4,7,10H2,1H3.
What are the key properties of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone?
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 395.93 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 23602626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).