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

C18H18ClNO3S2 — CID 23602624

IUPACazepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCCCCC1
InChIInChI=1S/C18H18ClNO3S2/c19-13-5-6-14-16(10-13)25(22,23)11-12-9-15(24-17(12)14)18(21)20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2
InChIKeyJRRKAPSOKSUIKU-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.37
Rot. Bonds1

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

azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone (PubChem CID 23602624) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
PubChem CID23602624
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Nameazepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCCCCC1
InChIInChI=1S/C18H18ClNO3S2/c19-13-5-6-14-16(10-13)25(22,23)11-12-9-15(24-17(12)14)18(21)20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2
InChIKeyJRRKAPSOKSUIKU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 23602666
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
CID 23602626
(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-pyrrolidin-1-ylmethanone
CID 23602784
1-(5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)piperidin-4-one
CID 23602493
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
7-chloro-N-(4-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602657
ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
CID 23602745
7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602611
7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 92716718
methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate
CID 23602632
7-chloro-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602609

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The IUPAC name of azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone (CID 23602624) is azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone.
What is the SMILES notation for azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The canonical SMILES for azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone is O=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The InChIKey is JRRKAPSOKSUIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c19-13-5-6-14-16(10-13)25(22,23)11-12-9-15(24-17(12)14)18(21)20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2.
What are the key properties of azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-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 azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone is sourced from PubChem (CID 23602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).