9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

C26H20ClF3N6S2 — CID 3076781

IUPAC9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=S)Nc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C26H20ClF3N6S2/c1-14-33-34-21-12-31-23(17-4-2-3-5-19(17)27)22-18-10-11-35(13-20(18)38-24(22)36(14)21)25(37)32-16-8-6-15(7-9-16)26(28,29)30/h2-9H,10-13H2,1H3,(H,32,37)
InChIKeyRRPVRGSVMPMDBL-UHFFFAOYSA-N
MW573.07 g/mol
LogP6.42
Rot. Bonds2

About 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide (PubChem CID 3076781) has the molecular formula C26H20ClF3N6S2 and a molecular weight of 573.07 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide.

Molecular Properties

Compound Name9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
PubChem CID3076781
Molecular FormulaC26H20ClF3N6S2
Molecular Weight573.07 g/mol
Exact Mass572.08
IUPAC Name9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=S)Nc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C26H20ClF3N6S2/c1-14-33-34-21-12-31-23(17-4-2-3-5-19(17)27)22-18-10-11-35(13-20(18)38-24(22)36(14)21)25(37)32-16-8-6-15(7-9-16)26(28,29)30/h2-9H,10-13H2,1H3,(H,32,37)
InChIKeyRRPVRGSVMPMDBL-UHFFFAOYSA-N
XLogP6.42
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
The IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide (CID 3076781) is 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide.
What is the SMILES notation for 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
The canonical SMILES for 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=S)Nc1ccc(C(F)(F)F)cc1)C3.
What is the InChIKey of 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
The InChIKey is RRPVRGSVMPMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6S2/c1-14-33-34-21-12-31-23(17-4-2-3-5-19(17)27)22-18-10-11-35(13-20(18)38-24(22)36(14)21)25(37)32-16-8-6-15(7-9-16)26(28,29)30/h2-9H,10-13H2,1H3,(H,32,37).
What are the key properties of 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide has a molecular weight of 573.07 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide is sourced from PubChem (CID 3076781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).