2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

About 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3905949) has the molecular formula C28H28N4O4S3 and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name	2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID	3905949
Molecular Formula	C28H28N4O4S3
Molecular Weight	580.76 g/mol
Exact Mass	580.13
IUPAC Name	2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILES	O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChI	InChI=1S/C28H28N4O4S3/c33-24(29-20-11-13-21(14-12-20)39(35,36)31-15-4-5-16-31)18-37-28-30-26-25(22-9-6-10-23(22)38-26)27(34)32(28)17-19-7-2-1-3-8-19/h1-3,7-8,11-14H,4-6,9-10,15-18H2,(H,29,33)
InChIKey	BIUZNSQSGHHPAE-UHFFFAOYSA-N
XLogP	4.51
TPSA	101.37 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 3905949) is 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The InChIKey is BIUZNSQSGHHPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S3/c33-24(29-20-11-13-21(14-12-20)39(35,36)31-15-4-5-16-31)18-37-28-30-26-25(22-9-6-10-23(22)38-26)27(34)32(28)17-19-7-2-1-3-8-19/h1-3,7-8,11-14H,4-6,9-10,15-18H2,(H,29,33).

What are the key properties of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 580.76 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3905949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).