N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide

C21H26N4O4S3 — CID 46387656

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2C(=O)CSc3sc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C21H26N4O4S3/c1-23(2)16-7-5-15(6-8-16)12-22-18(26)13-25-17-11-20(31-21(17)30-14-19(25)27)32(28,29)24-9-3-4-10-24/h5-8,11H,3-4,9-10,12-14H2,1-2H3,(H,22,26)
InChIKeyXFEUGDKSQWMBIB-UHFFFAOYSA-N
MW494.66 g/mol
LogP2.35
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide (PubChem CID 46387656) has the molecular formula C21H26N4O4S3 and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide
PubChem CID46387656
Molecular FormulaC21H26N4O4S3
Molecular Weight494.66 g/mol
Exact Mass494.11
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2C(=O)CSc3sc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C21H26N4O4S3/c1-23(2)16-7-5-15(6-8-16)12-22-18(26)13-25-17-11-20(31-21(17)30-14-19(25)27)32(28,29)24-9-3-4-10-24/h5-8,11H,3-4,9-10,12-14H2,1-2H3,(H,22,26)
InChIKeyXFEUGDKSQWMBIB-UHFFFAOYSA-N
XLogP2.35
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide (CID 46387656) is N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide is CN(C)c1ccc(CNC(=O)CN2C(=O)CSc3sc(S(=O)(=O)N4CCCC4)cc32)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide?
The InChIKey is XFEUGDKSQWMBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S3/c1-23(2)16-7-5-15(6-8-16)12-22-18(26)13-25-17-11-20(31-21(17)30-14-19(25)27)32(28,29)24-9-3-4-10-24/h5-8,11H,3-4,9-10,12-14H2,1-2H3,(H,22,26).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide has a molecular weight of 494.66 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide is sourced from PubChem (CID 46387656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).