2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide

C25H31N3O3S — CID 15989194

IUPAC2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C25H31N3O3S/c1-4-14-26(15-5-2)21(29)16-27-24-22(19-8-7-9-20(19)32-24)23(30)28(25(27)31)18-12-10-17(6-3)11-13-18/h10-13H,4-9,14-16H2,1-3H3
InChIKeyIWYRHKBDFXJTHU-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.91
Rot. Bonds8

About 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide

2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide (PubChem CID 15989194) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide
PubChem CID15989194
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C25H31N3O3S/c1-4-14-26(15-5-2)21(29)16-27-24-22(19-8-7-9-20(19)32-24)23(30)28(25(27)31)18-12-10-17(6-3)11-13-18/h10-13H,4-9,14-16H2,1-3H3
InChIKeyIWYRHKBDFXJTHU-UHFFFAOYSA-N
XLogP3.91
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide?
The IUPAC name of 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide (CID 15989194) is 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CCC3.
What is the InChIKey of 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide?
The InChIKey is IWYRHKBDFXJTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-4-14-26(15-5-2)21(29)16-27-24-22(19-8-7-9-20(19)32-24)23(30)28(25(27)31)18-12-10-17(6-3)11-13-18/h10-13H,4-9,14-16H2,1-3H3.
What are the key properties of 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide?
2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide has a molecular weight of 453.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N,N-dipropylacetamide is sourced from PubChem (CID 15989194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).