11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

C25H27N5O2S — CID 53053708

IUPAC11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCc1ccsc1CCNC(=O)c1cnn2c(=O)c3c(n(C)c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C25H27N5O2S/c1-17-10-13-33-22(17)8-11-26-23(31)19-14-27-30-24(19)28(2)21-9-12-29(16-20(21)25(30)32)15-18-6-4-3-5-7-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H,26,31)
InChIKeyVTRSDXWGBTZEEP-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.93
Rot. Bonds6

About 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (PubChem CID 53053708) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
PubChem CID53053708
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCc1ccsc1CCNC(=O)c1cnn2c(=O)c3c(n(C)c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C25H27N5O2S/c1-17-10-13-33-22(17)8-11-26-23(31)19-14-27-30-24(19)28(2)21-9-12-29(16-20(21)25(30)32)15-18-6-4-3-5-7-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H,26,31)
InChIKeyVTRSDXWGBTZEEP-UHFFFAOYSA-N
XLogP2.93
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The IUPAC name of 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (CID 53053708) is 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.
What is the SMILES notation for 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The canonical SMILES for 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is Cc1ccsc1CCNC(=O)c1cnn2c(=O)c3c(n(C)c12)CCN(Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The InChIKey is VTRSDXWGBTZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-10-13-33-22(17)8-11-26-23(31)19-14-27-30-24(19)28(2)21-9-12-29(16-20(21)25(30)32)15-18-6-4-3-5-7-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H,26,31).
What are the key properties of 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is sourced from PubChem (CID 53053708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).