9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide

C31H25ClN6O2S — CID 3076784

IUPAC9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C3
InChIInChI=1S/C31H25ClN6O2S/c1-19-35-36-27-17-33-29(23-9-5-6-10-25(23)32)28-24-15-16-37(18-26(24)41-30(28)38(19)27)31(39)34-20-11-13-22(14-12-20)40-21-7-3-2-4-8-21/h2-14H,15-18H2,1H3,(H,34,39)
InChIKeyMBBQVJNZKVPIPA-UHFFFAOYSA-N
MW581.10 g/mol
LogP7.02
Rot. Bonds4

About 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide

9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide (PubChem CID 3076784) has the molecular formula C31H25ClN6O2S and a molecular weight of 581.10 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide.

Molecular Properties

Compound Name9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide
PubChem CID3076784
Molecular FormulaC31H25ClN6O2S
Molecular Weight581.10 g/mol
Exact Mass580.14
IUPAC Name9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C3
InChIInChI=1S/C31H25ClN6O2S/c1-19-35-36-27-17-33-29(23-9-5-6-10-25(23)32)28-24-15-16-37(18-26(24)41-30(28)38(19)27)31(39)34-20-11-13-22(14-12-20)40-21-7-3-2-4-8-21/h2-14H,15-18H2,1H3,(H,34,39)
InChIKeyMBBQVJNZKVPIPA-UHFFFAOYSA-N
XLogP7.02
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.10
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide?
The IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide (CID 3076784) is 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide.
What is the SMILES notation for 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide?
The canonical SMILES for 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C3.
What is the InChIKey of 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide?
The InChIKey is MBBQVJNZKVPIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN6O2S/c1-19-35-36-27-17-33-29(23-9-5-6-10-25(23)32)28-24-15-16-37(18-26(24)41-30(28)38(19)27)31(39)34-20-11-13-22(14-12-20)40-21-7-3-2-4-8-21/h2-14H,15-18H2,1H3,(H,34,39).
What are the key properties of 9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide?
9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide has a molecular weight of 581.10 g/mol, XLogP of 7.02, 4 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-(4-phenoxyphenyl)-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-carboxamide is sourced from PubChem (CID 3076784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).