20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one

C31H41ClN2O2S — CID 142532626

About 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one

20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one (PubChem CID 142532626) has the molecular formula C31H41ClN2O2S and a molecular weight of 541.20 g/mol. Its IUPAC name is 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one.

Molecular Properties

• Compound Name: 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one
• PubChem CID: 142532626
• Molecular Formula: C31H41ClN2O2S
• Molecular Weight: 541.20 g/mol
• Exact Mass: 540.26
• IUPAC Name: 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one
• SMILES: C=S1NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2CCC(C)C1C
• InChI: InChI=1S/C31H41ClN2O2S/c1-5-6-23-15-27(32)12-13-28(23)26-18-34-17-25-10-9-22(25)8-7-20(2)21(3)37(4)33-31(35)24-11-14-30(36-19-26)29(34)16-24/h11-16,20-22,25-26H,4-10,17-19H2,1-3H3,(H,33,35)
• InChIKey: XVRRVIXFPXIDEI-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.20
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one?

The IUPAC name of 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one (CID 142532626) is 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one.

What is the SMILES notation for 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one?

The canonical SMILES for 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one is C=S1NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2CCC(C)C1C.

What is the InChIKey of 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one?

The InChIKey is XVRRVIXFPXIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O2S/c1-5-6-23-15-27(32)12-13-28(23)26-18-34-17-25-10-9-22(25)8-7-20(2)21(3)37(4)33-31(35)24-11-14-30(36-19-26)29(34)16-24/h11-16,20-22,25-26H,4-10,17-19H2,1-3H3,(H,33,35).

What are the key properties of 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one?

20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one has a molecular weight of 541.20 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one is sourced from PubChem (CID 142532626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).