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

C20H17ClN4O3S2 — CID 23602666

IUPAC(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H17ClN4O3S2/c21-14-2-3-15-17(11-14)30(27,28)12-13-10-16(29-18(13)15)19(26)24-6-8-25(9-7-24)20-22-4-1-5-23-20/h1-5,10-11H,6-9,12H2
InChIKeyMXGKZLQHWXYPAC-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.11
Rot. Bonds2

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

(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 23602666) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID23602666
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC Name(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H17ClN4O3S2/c21-14-2-3-15-17(11-14)30(27,28)12-13-10-16(29-18(13)15)19(26)24-6-8-25(9-7-24)20-22-4-1-5-23-20/h1-5,10-11H,6-9,12H2
InChIKeyMXGKZLQHWXYPAC-UHFFFAOYSA-N
XLogP3.11
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
CID 23602626
1-(5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)piperidin-4-one
CID 23602493
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 22677757
[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53124684
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2017715
(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 23602788
(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-pyrrolidin-1-ylmethanone
CID 23602784
7-chloro-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602609
methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate
CID 23602632
7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 46261821
ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
CID 23602745

Frequently Asked Questions

What is the IUPAC name of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 23602666) is (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MXGKZLQHWXYPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c21-14-2-3-15-17(11-14)30(27,28)12-13-10-16(29-18(13)15)19(26)24-6-8-25(9-7-24)20-22-4-1-5-23-20/h1-5,10-11H,6-9,12H2.
What are the key properties of (7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 460.97 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 23602666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).