ethyl N-[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]acetyl]carbamate

About ethyl N-[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]acetyl]carbamate

ethyl N-[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]acetyl]carbamate (PubChem CID 3289841) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl N-[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]acetyl]carbamate.

Molecular Properties

Compound Name	ethyl N-[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]acetyl]carbamate
PubChem CID	3289841
Molecular Formula	C17H19N3O4S2
Molecular Weight	393.49 g/mol
Exact Mass	393.08
IUPAC Name	ethyl N-[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]acetyl]carbamate
SMILES	C=CCn1c(SCC(=O)NC(=O)OCC)nc2sc3c(c2c1=O)CCC3
InChI	InChI=1S/C17H19N3O4S2/c1-3-8-20-15(22)13-10-6-5-7-11(10)26-14(13)19-16(20)25-9-12(21)18-17(23)24-4-2/h3H,1,4-9H2,2H3,(H,18,21,23)
InChIKey	FDCFYDBGVQOHBX-UHFFFAOYSA-N
XLogP	2.50
TPSA	90.29 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl N-[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]acetyl]carbamate?

The IUPAC name of ethyl N-[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]acetyl]carbamate (CID 3289841) is ethyl N-[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]acetyl]carbamate.

What is the SMILES notation for ethyl N-[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]acetyl]carbamate?

The canonical SMILES for ethyl N-[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]acetyl]carbamate is C=CCn1c(SCC(=O)NC(=O)OCC)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of ethyl N-[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]acetyl]carbamate?

The InChIKey is FDCFYDBGVQOHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-3-8-20-15(22)13-10-6-5-7-11(10)26-14(13)19-16(20)25-9-12(21)18-17(23)24-4-2/h3H,1,4-9H2,2H3,(H,18,21,23).

What are the key properties of ethyl N-[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]acetyl]carbamate?

ethyl N-[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]acetyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[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]acetyl]carbamate is sourced from PubChem (CID 3289841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).