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

C18H16ClN5OS — CID 89048499

IUPAC5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1ccnc2sc3c(=O)n(Cc4ccc(Cl)c(N)c4)cnc3c12
InChIInChI=1S/C18H16ClN5OS/c1-23(2)13-5-6-21-17-14(13)15-16(26-17)18(25)24(9-22-15)8-10-3-4-11(19)12(20)7-10/h3-7,9H,8,20H2,1-2H3
InChIKeyVNUKSKNKGVTVTG-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.36
Rot. Bonds3

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

5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 89048499) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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 Name5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID89048499
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1ccnc2sc3c(=O)n(Cc4ccc(Cl)c(N)c4)cnc3c12
InChIInChI=1S/C18H16ClN5OS/c1-23(2)13-5-6-21-17-14(13)15-16(26-17)18(25)24(9-22-15)8-10-3-4-11(19)12(20)7-10/h3-7,9H,8,20H2,1-2H3
InChIKeyVNUKSKNKGVTVTG-UHFFFAOYSA-N
XLogP3.36
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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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Related Compounds

5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
CID 143160397
5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 12543303
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780
13-(dimethylamino)-5-(4-ethylphenyl)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11501465
13-(dimethylamino)-5-(3-ethynyl-4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048578
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
13-(dimethylamino)-5-[3-(1-nitrosoethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 91364602
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline
CID 43349889
13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 153048129
5-(benzimidazol-1-ylmethyl)-2-chloroaniline
CID 43169019

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 89048499) is 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CN(C)c1ccnc2sc3c(=O)n(Cc4ccc(Cl)c(N)c4)cnc3c12.
What is the InChIKey of 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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 VNUKSKNKGVTVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c1-23(2)13-5-6-21-17-14(13)15-16(26-17)18(25)24(9-22-15)8-10-3-4-11(19)12(20)7-10/h3-7,9H,8,20H2,1-2H3.
What are the key properties of 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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 385.88 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-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 89048499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).