N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C19H14ClNO3S2 — CID 23602486

IUPACN-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C19H14ClNO3S2/c20-15-7-3-1-5-12(15)10-21-19(22)16-9-13-11-26(23,24)17-8-4-2-6-14(17)18(13)25-16/h1-9H,10-11H2,(H,21,22)
InChIKeyMAQDDRXWCFHVQX-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.29
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602486) has the molecular formula C19H14ClNO3S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602486
Molecular FormulaC19H14ClNO3S2
Molecular Weight403.91 g/mol
Exact Mass403.01
IUPAC NameN-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C19H14ClNO3S2/c20-15-7-3-1-5-12(15)10-21-19(22)16-9-13-11-26(23,24)17-8-4-2-6-14(17)18(13)25-16/h1-9H,10-11H2,(H,21,22)
InChIKeyMAQDDRXWCFHVQX-UHFFFAOYSA-N
XLogP4.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dioxo-N-(pyridin-3-ylmethyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602416
N-(2-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602480
N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602501
N-(4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602378
N-(4-methoxyphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602484
N-ethyl-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602466
N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602382
7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 138805635
N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602437
2,5-dichloro-N-[(2-chlorophenyl)methyl]thiophene-3-carboxamide
CID 17422374
methyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]benzoate
CID 23602632
7-chloro-N-(4-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602657

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602486) is N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is O=C(NCc1ccccc1Cl)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is MAQDDRXWCFHVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S2/c20-15-7-3-1-5-12(15)10-21-19(22)16-9-13-11-26(23,24)17-8-4-2-6-14(17)18(13)25-16/h1-9H,10-11H2,(H,21,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).