14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione

C20H13N3O4S — CID 146036427

IUPAC14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione
SMILESCn1c(=O)c2c(-c3cccs3)c3c(=O)oc4ccccc4c3nc2n(C)c1=O
InChIInChI=1S/C20H13N3O4S/c1-22-17-15(18(24)23(2)20(22)26)13(12-8-5-9-28-12)14-16(21-17)10-6-3-4-7-11(10)27-19(14)25/h3-9H,1-2H3
InChIKeyNLKCNGNQTINQSJ-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.62
Rot. Bonds1

About 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione

14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione (PubChem CID 146036427) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione.

Molecular Properties

Compound Name14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione
PubChem CID146036427
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC Name14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione
SMILESCn1c(=O)c2c(-c3cccs3)c3c(=O)oc4ccccc4c3nc2n(C)c1=O
InChIInChI=1S/C20H13N3O4S/c1-22-17-15(18(24)23(2)20(22)26)13(12-8-5-9-28-12)14-16(21-17)10-6-3-4-7-11(10)27-19(14)25/h3-9H,1-2H3
InChIKeyNLKCNGNQTINQSJ-UHFFFAOYSA-N
XLogP2.62
TPSA87.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

14,16-dimethyl-11-phenyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione
CID 146036446
4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one
CID 21230603
1,3-dimethyl-5-phenyl-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 39895811
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 15995415
5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998251
1,2-dimethylchromeno[3,4-d]imidazol-4-one
CID 773639
1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110476
6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859946
11-hydroxy-7-(4-hydroxyphenyl)chromeno[4,3-b]quinolin-6-one
CID 164666140
1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione
CID 22110374
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3630646
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one
CID 154585865

Frequently Asked Questions

What is the IUPAC name of 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione?
The IUPAC name of 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione (CID 146036427) is 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione.
What is the SMILES notation for 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione?
The canonical SMILES for 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione is Cn1c(=O)c2c(-c3cccs3)c3c(=O)oc4ccccc4c3nc2n(C)c1=O.
What is the InChIKey of 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione?
The InChIKey is NLKCNGNQTINQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4S/c1-22-17-15(18(24)23(2)20(22)26)13(12-8-5-9-28-12)14-16(21-17)10-6-3-4-7-11(10)27-19(14)25/h3-9H,1-2H3.
What are the key properties of 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione?
14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione has a molecular weight of 391.41 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione is sourced from PubChem (CID 146036427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).