7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C28H27ClN4OS — CID 53028862

IUPAC7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H27ClN4OS/c1-18-5-3-6-21(15-18)30-28(34)33-16-23-22-12-14-31(2)17-25(22)35-27(23)32-13-4-7-24(32)26(33)19-8-10-20(29)11-9-19/h3-11,13,15,26H,12,14,16-17H2,1-2H3,(H,30,34)
InChIKeyPPGLHCXLAOPWOS-UHFFFAOYSA-N
MW503.07 g/mol
LogP6.63
Rot. Bonds2

About 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 53028862) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID53028862
Molecular FormulaC28H27ClN4OS
Molecular Weight503.07 g/mol
Exact Mass502.16
IUPAC Name7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H27ClN4OS/c1-18-5-3-6-21(15-18)30-28(34)33-16-23-22-12-14-31(2)17-25(22)35-27(23)32-13-4-7-24(32)26(33)19-8-10-20(29)11-9-19/h3-11,13,15,26H,12,14,16-17H2,1-2H3,(H,30,34)
InChIKeyPPGLHCXLAOPWOS-UHFFFAOYSA-N
XLogP6.63
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 53028862) is 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3C2c2ccc(Cl)cc2)c1.
What is the InChIKey of 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is PPGLHCXLAOPWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-18-5-3-6-21(15-18)30-28(34)33-16-23-22-12-14-31(2)17-25(22)35-27(23)32-13-4-7-24(32)26(33)19-8-10-20(29)11-9-19/h3-11,13,15,26H,12,14,16-17H2,1-2H3,(H,30,34).
What are the key properties of 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 503.07 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 53028862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).