N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

About N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 3941366) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name	N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID	3941366
Molecular Formula	C21H20ClN3O2S2
Molecular Weight	446.00 g/mol
Exact Mass	445.07
IUPAC Name	N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILES	C=CCn1c(SCC(=O)NCc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCC3
InChI	InChI=1S/C21H20ClN3O2S2/c1-2-9-25-20(27)18-15-7-4-8-16(15)29-19(18)24-21(25)28-12-17(26)23-11-13-5-3-6-14(22)10-13/h2-3,5-6,10H,1,4,7-9,11-12H2,(H,23,26)
InChIKey	RZFRMQDMRHBQOA-UHFFFAOYSA-N
XLogP	4.19
TPSA	63.99 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.00
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 3941366) is N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The InChIKey is RZFRMQDMRHBQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-2-9-25-20(27)18-15-7-4-8-16(15)29-19(18)24-21(25)28-12-17(26)23-11-13-5-3-6-14(22)10-13/h2-3,5-6,10H,1,4,7-9,11-12H2,(H,23,26).

What are the key properties of N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 446.00 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 3941366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).