9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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

C28H22ClN7S2 — CID 3076791

About 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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-quinolin-3-yl-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 3076791) has the molecular formula C28H22ClN7S2 and a molecular weight of 556.12 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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 Name: 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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: 3076791
• Molecular Formula: C28H22ClN7S2
• Molecular Weight: 556.12 g/mol
• Exact Mass: 555.11
• IUPAC Name: 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=S)Nc1cnc2ccccc2c1)C3
• InChI: InChI=1S/C28H22ClN7S2/c1-16-33-34-24-14-31-26(19-7-3-4-8-21(19)29)25-20-10-11-35(15-23(20)38-27(25)36(16)24)28(37)32-18-12-17-6-2-5-9-22(17)30-13-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,32,37)
• InChIKey: SQLNSHJRDGFKBR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.12
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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-quinolin-3-yl-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 3076791) is 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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-quinolin-3-yl-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-quinolin-3-yl-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)Nc1cnc2ccccc2c1)C3.

What is the InChIKey of 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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 SQLNSHJRDGFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7S2/c1-16-33-34-24-14-31-26(19-7-3-4-8-21(19)29)25-20-10-11-35(15-23(20)38-27(25)36(16)24)28(37)32-18-12-17-6-2-5-9-22(17)30-13-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,32,37).

What are the key properties of 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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-quinolin-3-yl-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 556.12 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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 3076791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).