N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide

C22H22N6OS2 — CID 162664594

IUPACN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1cccs1
InChIInChI=1S/C22H22N6OS2/c1-28(2)16-6-5-13(10-15(16)27-21(29)17-4-3-9-30-17)26-20-19-14-7-8-23-11-18(14)31-22(19)25-12-24-20/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyWUJBYVFMUQGLRA-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.46
Rot. Bonds5

About N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide

N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide (PubChem CID 162664594) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide
PubChem CID162664594
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC NameN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1cccs1
InChIInChI=1S/C22H22N6OS2/c1-28(2)16-6-5-13(10-15(16)27-21(29)17-4-3-9-30-17)26-20-19-14-7-8-23-11-18(14)31-22(19)25-12-24-20/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyWUJBYVFMUQGLRA-UHFFFAOYSA-N
XLogP4.46
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide (CID 162664594) is N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide is CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is WUJBYVFMUQGLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-28(2)16-6-5-13(10-15(16)27-21(29)17-4-3-9-30-17)26-20-19-14-7-8-23-11-18(14)31-22(19)25-12-24-20/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide?
N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 162664594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).