4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C23H26N4OS — CID 11654379

IUPAC4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCCCc1nc2c(sc3nccc(N(C)C)c32)c(=O)n1-c1ccc(CC)cc1
InChIInChI=1S/C23H26N4OS/c1-5-7-8-18-25-20-19-17(26(3)4)13-14-24-22(19)29-21(20)23(28)27(18)16-11-9-15(6-2)10-12-16/h9-14H,5-8H2,1-4H3
InChIKeyVYUFFNORDHWOJK-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.97
Rot. Bonds6

About 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11654379) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11654379
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCCCc1nc2c(sc3nccc(N(C)C)c32)c(=O)n1-c1ccc(CC)cc1
InChIInChI=1S/C23H26N4OS/c1-5-7-8-18-25-20-19-17(26(3)4)13-14-24-22(19)29-21(20)23(28)27(18)16-11-9-15(6-2)10-12-16/h9-14H,5-8H2,1-4H3
InChIKeyVYUFFNORDHWOJK-UHFFFAOYSA-N
XLogP4.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11654379) is 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCCCc1nc2c(sc3nccc(N(C)C)c32)c(=O)n1-c1ccc(CC)cc1.
What is the InChIKey of 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is VYUFFNORDHWOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-5-7-8-18-25-20-19-17(26(3)4)13-14-24-22(19)29-21(20)23(28)27(18)16-11-9-15(6-2)10-12-16/h9-14H,5-8H2,1-4H3.
What are the key properties of 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 406.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11654379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).