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

C25H31N3O4S — CID 15989082

IUPACN-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cn1c(=O)n(-c2ccc(OCC)cc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C25H31N3O4S/c1-4-7-15-26(5-2)21(29)16-27-24-22(19-9-8-10-20(19)33-24)23(30)28(25(27)31)17-11-13-18(14-12-17)32-6-3/h11-14H,4-10,15-16H2,1-3H3
InChIKeyWCHPTQKEWHHKOH-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.75
Rot. Bonds9

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

N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide (PubChem CID 15989082) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
PubChem CID15989082
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cn1c(=O)n(-c2ccc(OCC)cc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C25H31N3O4S/c1-4-7-15-26(5-2)21(29)16-27-24-22(19-9-8-10-20(19)33-24)23(30)28(25(27)31)17-11-13-18(14-12-17)32-6-3/h11-14H,4-10,15-16H2,1-3H3
InChIKeyWCHPTQKEWHHKOH-UHFFFAOYSA-N
XLogP3.75
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
The IUPAC name of N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide (CID 15989082) is N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide.
What is the SMILES notation for N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
The canonical SMILES for N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide is CCCCN(CC)C(=O)Cn1c(=O)n(-c2ccc(OCC)cc2)c(=O)c2c3c(sc21)CCC3.
What is the InChIKey of N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
The InChIKey is WCHPTQKEWHHKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-7-15-26(5-2)21(29)16-27-24-22(19-9-8-10-20(19)33-24)23(30)28(25(27)31)17-11-13-18(14-12-17)32-6-3/h11-14H,4-10,15-16H2,1-3H3.
What are the key properties of N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide has a molecular weight of 469.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[11-(4-ethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide is sourced from PubChem (CID 15989082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).