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

C22H21NO3S2 — CID 23602454

IUPACN-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccc(C)c(C)c1
InChIInChI=1S/C22H21NO3S2/c1-4-23(17-10-9-14(2)15(3)11-17)22(24)19-12-16-13-28(25,26)20-8-6-5-7-18(20)21(16)27-19/h5-12H,4,13H2,1-3H3
InChIKeyHMLJFSUHODEAAP-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.99
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602454) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602454
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC NameN-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccc(C)c(C)c1
InChIInChI=1S/C22H21NO3S2/c1-4-23(17-10-9-14(2)15(3)11-17)22(24)19-12-16-13-28(25,26)20-8-6-5-7-18(20)21(16)27-19/h5-12H,4,13H2,1-3H3
InChIKeyHMLJFSUHODEAAP-UHFFFAOYSA-N
XLogP4.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602454) is N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is HMLJFSUHODEAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-4-23(17-10-9-14(2)15(3)11-17)22(24)19-12-16-13-28(25,26)20-8-6-5-7-18(20)21(16)27-19/h5-12H,4,13H2,1-3H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).