4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C22H25N5OS — CID 66877868

IUPAC4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCc1cccc(Nc2ncnc3sc4c(c23)CCN(C(=O)C=CCN(C)C)C4)c1
InChIInChI=1S/C22H25N5OS/c1-15-6-4-7-16(12-15)25-21-20-17-9-11-27(19(28)8-5-10-26(2)3)13-18(17)29-22(20)24-14-23-21/h4-8,12,14H,9-11,13H2,1-3H3,(H,23,24,25)
InChIKeyHBKNPHYZXACWHI-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.75
Rot. Bonds5

About 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 66877868) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID66877868
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCc1cccc(Nc2ncnc3sc4c(c23)CCN(C(=O)C=CCN(C)C)C4)c1
InChIInChI=1S/C22H25N5OS/c1-15-6-4-7-16(12-15)25-21-20-17-9-11-27(19(28)8-5-10-26(2)3)13-18(17)29-22(20)24-14-23-21/h4-8,12,14H,9-11,13H2,1-3H3,(H,23,24,25)
InChIKeyHBKNPHYZXACWHI-UHFFFAOYSA-N
XLogP3.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 66877868) is 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is Cc1cccc(Nc2ncnc3sc4c(c23)CCN(C(=O)C=CCN(C)C)C4)c1.
What is the InChIKey of 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is HBKNPHYZXACWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-15-6-4-7-16(12-15)25-21-20-17-9-11-27(19(28)8-5-10-26(2)3)13-18(17)29-22(20)24-14-23-21/h4-8,12,14H,9-11,13H2,1-3H3,(H,23,24,25).
What are the key properties of 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 407.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 66877868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).