methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate

C20H14ClNO5S2 — CID 23602632

IUPACmethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C20H14ClNO5S2/c1-27-20(24)13-4-2-3-5-15(13)22-19(23)16-8-11-10-29(25,26)17-9-12(21)6-7-14(17)18(11)28-16/h2-9H,10H2,1H3,(H,22,23)
InChIKeySGRGEQSUSWBJQS-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.39
Rot. Bonds3

About methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate

methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate (PubChem CID 23602632) has the molecular formula C20H14ClNO5S2 and a molecular weight of 447.92 g/mol. Its IUPAC name is methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate
PubChem CID23602632
Molecular FormulaC20H14ClNO5S2
Molecular Weight447.92 g/mol
Exact Mass447.00
IUPAC Namemethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C20H14ClNO5S2/c1-27-20(24)13-4-2-3-5-15(13)22-19(23)16-8-11-10-29(25,26)17-9-12(21)6-7-14(17)18(11)28-16/h2-9H,10H2,1H3,(H,22,23)
InChIKeySGRGEQSUSWBJQS-UHFFFAOYSA-N
XLogP4.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

7-chloro-N-(4-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602657
7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602611
N-(2-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602480
7-chloro-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602609
ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
CID 23602745
N-(2-ethoxyphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602423
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221
N-(4-methoxyphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602484
azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 23602624
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
7-chloro-N-(2-chlorophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602879
N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate (CID 23602632) is methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2.
What is the InChIKey of methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate?
The InChIKey is SGRGEQSUSWBJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO5S2/c1-27-20(24)13-4-2-3-5-15(13)22-19(23)16-8-11-10-29(25,26)17-9-12(21)6-7-14(17)18(11)28-16/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate?
methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate has a molecular weight of 447.92 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 23602632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).