N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C26H25N3OS2 — CID 46340707

IUPACN-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccs2)c1
InChIInChI=1S/C26H25N3OS2/c1-17-7-4-8-18(15-17)27-26(30)29-16-20-19-9-2-3-11-22(19)32-25(20)28-13-5-10-21(28)24(29)23-12-6-14-31-23/h4-8,10,12-15,24H,2-3,9,11,16H2,1H3,(H,27,30)
InChIKeyVGZRGHGZVXIGPZ-UHFFFAOYSA-N
MW459.64 g/mol
LogP6.92
Rot. Bonds2

About N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340707) has the molecular formula C26H25N3OS2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID46340707
Molecular FormulaC26H25N3OS2
Molecular Weight459.64 g/mol
Exact Mass459.14
IUPAC NameN-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccs2)c1
InChIInChI=1S/C26H25N3OS2/c1-17-7-4-8-18(15-17)27-26(30)29-16-20-19-9-2-3-11-22(19)32-25(20)28-13-5-10-21(28)24(29)23-12-6-14-31-23/h4-8,10,12-15,24H,2-3,9,11,16H2,1H3,(H,27,30)
InChIKeyVGZRGHGZVXIGPZ-UHFFFAOYSA-N
XLogP6.92
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[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 N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340707) is N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccs2)c1.
What is the InChIKey of N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is VGZRGHGZVXIGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS2/c1-17-7-4-8-18(15-17)27-26(30)29-16-20-19-9-2-3-11-22(19)32-25(20)28-13-5-10-21(28)24(29)23-12-6-14-31-23/h4-8,10,12-15,24H,2-3,9,11,16H2,1H3,(H,27,30).
What are the key properties of N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).