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

C22H21NO3S2 — CID 23602437

IUPACN-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1C
InChIInChI=1S/C22H21NO3S2/c1-3-12-23(18-10-6-4-8-15(18)2)22(24)19-13-16-14-28(25,26)20-11-7-5-9-17(20)21(16)27-19/h4-11,13H,3,12,14H2,1-2H3
InChIKeyLFRBSPHKRWLATI-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.07
Rot. Bonds4

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

N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602437) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602437
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC NameN-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1C
InChIInChI=1S/C22H21NO3S2/c1-3-12-23(18-10-6-4-8-15(18)2)22(24)19-13-16-14-28(25,26)20-11-7-5-9-17(20)21(16)27-19/h4-11,13H,3,12,14H2,1-2H3
InChIKeyLFRBSPHKRWLATI-UHFFFAOYSA-N
XLogP5.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602437) is N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is CCCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1C.
What is the InChIKey of N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is LFRBSPHKRWLATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-3-12-23(18-10-6-4-8-15(18)2)22(24)19-13-16-14-28(25,26)20-11-7-5-9-17(20)21(16)27-19/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5,5-dioxo-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).