3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

C33H37Cl2N3O2S — CID 70862720

IUPAC3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
SMILESCCCC(CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(-c3ccccc3OC)sc1-2)C(C)C(C)(C)C
InChIInChI=1S/C33H37Cl2N3O2S/c1-7-10-20(19(2)33(3,4)5)18-36-32(39)29-24-15-21-16-28(23-11-8-9-12-27(23)40-6)41-31(21)30(24)38(37-29)26-14-13-22(34)17-25(26)35/h8-9,11-14,16-17,19-20H,7,10,15,18H2,1-6H3,(H,36,39)
InChIKeyLCFWNJRXTOBRRA-UHFFFAOYSA-N
MW610.65 g/mol
LogP9.32
Rot. Bonds9

About 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (PubChem CID 70862720) has the molecular formula C33H37Cl2N3O2S and a molecular weight of 610.65 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
PubChem CID70862720
Molecular FormulaC33H37Cl2N3O2S
Molecular Weight610.65 g/mol
Exact Mass609.20
IUPAC Name3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
SMILESCCCC(CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(-c3ccccc3OC)sc1-2)C(C)C(C)(C)C
InChIInChI=1S/C33H37Cl2N3O2S/c1-7-10-20(19(2)33(3,4)5)18-36-32(39)29-24-15-21-16-28(23-11-8-9-12-27(23)40-6)41-31(21)30(24)38(37-29)26-14-13-22(34)17-25(26)35/h8-9,11-14,16-17,19-20H,7,10,15,18H2,1-6H3,(H,36,39)
InChIKeyLCFWNJRXTOBRRA-UHFFFAOYSA-N
XLogP9.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (CID 70862720) is 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is CCCC(CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(-c3ccccc3OC)sc1-2)C(C)C(C)(C)C.
What is the InChIKey of 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The InChIKey is LCFWNJRXTOBRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O2S/c1-7-10-20(19(2)33(3,4)5)18-36-32(39)29-24-15-21-16-28(23-11-8-9-12-27(23)40-6)41-31(21)30(24)38(37-29)26-14-13-22(34)17-25(26)35/h8-9,11-14,16-17,19-20H,7,10,15,18H2,1-6H3,(H,36,39).
What are the key properties of 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide has a molecular weight of 610.65 g/mol, XLogP of 9.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-10-(2-methoxyphenyl)-N-(3,4,4-trimethyl-2-propylpentyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is sourced from PubChem (CID 70862720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).