N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide

C21H24N4O3S4 — CID 67490228

IUPACN-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide
SMILESCN(c1cccc2cc(C3=NCC(CN4CCS(=O)(=O)CC4)S3)[nH]c12)S(=O)c1cccs1
InChIInChI=1S/C21H24N4O3S4/c1-24(31(26)19-6-3-9-29-19)18-5-2-4-15-12-17(23-20(15)18)21-22-13-16(30-21)14-25-7-10-32(27,28)11-8-25/h2-6,9,12,16,23H,7-8,10-11,13-14H2,1H3
InChIKeyPULGZTTYNKKODR-UHFFFAOYSA-N
MW508.72 g/mol
LogP2.98
Rot. Bonds6

About N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide

N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide (PubChem CID 67490228) has the molecular formula C21H24N4O3S4 and a molecular weight of 508.72 g/mol. Its IUPAC name is N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide.

Molecular Properties

Compound NameN-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide
PubChem CID67490228
Molecular FormulaC21H24N4O3S4
Molecular Weight508.72 g/mol
Exact Mass508.07
IUPAC NameN-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide
SMILESCN(c1cccc2cc(C3=NCC(CN4CCS(=O)(=O)CC4)S3)[nH]c12)S(=O)c1cccs1
InChIInChI=1S/C21H24N4O3S4/c1-24(31(26)19-6-3-9-29-19)18-5-2-4-15-12-17(23-20(15)18)21-22-13-16(30-21)14-25-7-10-32(27,28)11-8-25/h2-6,9,12,16,23H,7-8,10-11,13-14H2,1H3
InChIKeyPULGZTTYNKKODR-UHFFFAOYSA-N
XLogP2.98
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.72
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide?
The IUPAC name of N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide (CID 67490228) is N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide.
What is the SMILES notation for N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide?
The canonical SMILES for N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide is CN(c1cccc2cc(C3=NCC(CN4CCS(=O)(=O)CC4)S3)[nH]c12)S(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide?
The InChIKey is PULGZTTYNKKODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S4/c1-24(31(26)19-6-3-9-29-19)18-5-2-4-15-12-17(23-20(15)18)21-22-13-16(30-21)14-25-7-10-32(27,28)11-8-25/h2-6,9,12,16,23H,7-8,10-11,13-14H2,1H3.
What are the key properties of N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide?
N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide has a molecular weight of 508.72 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide is sourced from PubChem (CID 67490228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).