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

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

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide (PubChem CID 4500225) has the molecular formula C22H17ClN4O2S3 and a molecular weight of 501.06 g/mol. Its IUPAC name is 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name	2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
PubChem CID	4500225
Molecular Formula	C22H17ClN4O2S3
Molecular Weight	501.06 g/mol
Exact Mass	500.02
IUPAC Name	2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
SMILES	O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)NN=Cc1cccs1
InChI	InChI=1S/C22H17ClN4O2S3/c23-13-6-8-14(9-7-13)27-21(29)19-16-4-1-5-17(16)32-20(19)25-22(27)31-12-18(28)26-24-11-15-3-2-10-30-15/h2-3,6-11H,1,4-5,12H2,(H,26,28)
InChIKey	LRWSBSOGSDYMBY-UHFFFAOYSA-N
XLogP	4.89
TPSA	76.35 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide (CID 4500225) is 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide.

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

The canonical SMILES for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)NN=Cc1cccs1.

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

The InChIKey is LRWSBSOGSDYMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S3/c23-13-6-8-14(9-7-13)27-21(29)19-16-4-1-5-17(16)32-20(19)25-22(27)31-12-18(28)26-24-11-15-3-2-10-30-15/h2-3,6-11H,1,4-5,12H2,(H,26,28).

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

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide has a molecular weight of 501.06 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 4500225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).