N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C23H27N3O4S — CID 24818003

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1OCC
InChIInChI=1S/C23H27N3O4S/c1-4-29-16-9-8-15(13-17(16)30-5-2)10-11-24-21(27)20-14(3)19-22(31-20)25-18-7-6-12-26(18)23(19)28/h8-9,13H,4-7,10-12H2,1-3H3,(H,24,27)
InChIKeyIDYYYAHNOLCVLA-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.48
Rot. Bonds8

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24818003) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID24818003
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1OCC
InChIInChI=1S/C23H27N3O4S/c1-4-29-16-9-8-15(13-17(16)30-5-2)10-11-24-21(27)20-14(3)19-22(31-20)25-18-7-6-12-26(18)23(19)28/h8-9,13H,4-7,10-12H2,1-3H3,(H,24,27)
InChIKeyIDYYYAHNOLCVLA-UHFFFAOYSA-N
XLogP3.48
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 24818003) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is CCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is IDYYYAHNOLCVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-29-16-9-8-15(13-17(16)30-5-2)10-11-24-21(27)20-14(3)19-22(31-20)25-18-7-6-12-26(18)23(19)28/h8-9,13H,4-7,10-12H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24818003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).