N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide

C27H20N4O5S2 — CID 163196493

IUPACN-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide
SMILESCn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(NC(=O)c4cc5ccccc5oc4=O)c3)c(=O)c21
InChIInChI=1S/C27H20N4O5S2/c1-30-20-12-22(38(2)35)37-24(20)19-13-28-31(26(33)23(19)30)14-15-6-5-8-17(10-15)29-25(32)18-11-16-7-3-4-9-21(16)36-27(18)34/h3-13H,14H2,1-2H3,(H,29,32)
InChIKeyUGBKJKATORQJGR-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.09
Rot. Bonds5

About N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide

N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide (PubChem CID 163196493) has the molecular formula C27H20N4O5S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide
PubChem CID163196493
Molecular FormulaC27H20N4O5S2
Molecular Weight544.61 g/mol
Exact Mass544.09
IUPAC NameN-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide
SMILESCn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(NC(=O)c4cc5ccccc5oc4=O)c3)c(=O)c21
InChIInChI=1S/C27H20N4O5S2/c1-30-20-12-22(38(2)35)37-24(20)19-13-28-31(26(33)23(19)30)14-15-6-5-8-17(10-15)29-25(32)18-11-16-7-3-4-9-21(16)36-27(18)34/h3-13H,14H2,1-2H3,(H,29,32)
InChIKeyUGBKJKATORQJGR-UHFFFAOYSA-N
XLogP4.09
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide (CID 163196493) is N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide is Cn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(NC(=O)c4cc5ccccc5oc4=O)c3)c(=O)c21.
What is the InChIKey of N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is UGBKJKATORQJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5S2/c1-30-20-12-22(38(2)35)37-24(20)19-13-28-31(26(33)23(19)30)14-15-6-5-8-17(10-15)29-25(32)18-11-16-7-3-4-9-21(16)36-27(18)34/h3-13H,14H2,1-2H3,(H,29,32).
What are the key properties of N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide?
N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-methyl-4-methylsulfinyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 163196493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).