15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione

C19H12N2O4S — CID 2816952

IUPAC15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
SMILESCc1nc2c(c(=O)[nH]1)C(c1cccs1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C19H12N2O4S/c1-9-20-17(22)15-13(12-7-4-8-26-12)14-16(25-18(15)21-9)10-5-2-3-6-11(10)24-19(14)23/h2-8,13H,1H3,(H,20,21,22)
InChIKeyXANUAGOFEOUBAP-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.53
Rot. Bonds1

About 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione

15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione (PubChem CID 2816952) has the molecular formula C19H12N2O4S and a molecular weight of 364.38 g/mol. Its IUPAC name is 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione.

Molecular Properties

Compound Name15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
PubChem CID2816952
Molecular FormulaC19H12N2O4S
Molecular Weight364.38 g/mol
Exact Mass364.05
IUPAC Name15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
SMILESCc1nc2c(c(=O)[nH]1)C(c1cccs1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C19H12N2O4S/c1-9-20-17(22)15-13(12-7-4-8-26-12)14-16(25-18(15)21-9)10-5-2-3-6-11(10)24-19(14)23/h2-8,13H,1H3,(H,20,21,22)
InChIKeyXANUAGOFEOUBAP-UHFFFAOYSA-N
XLogP3.53
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The IUPAC name of 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione (CID 2816952) is 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione.
What is the SMILES notation for 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The canonical SMILES for 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione is Cc1nc2c(c(=O)[nH]1)C(c1cccs1)c1c(c3ccccc3oc1=O)O2.
What is the InChIKey of 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The InChIKey is XANUAGOFEOUBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4S/c1-9-20-17(22)15-13(12-7-4-8-26-12)14-16(25-18(15)21-9)10-5-2-3-6-11(10)24-19(14)23/h2-8,13H,1H3,(H,20,21,22).
What are the key properties of 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione has a molecular weight of 364.38 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione is sourced from PubChem (CID 2816952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).