(6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one

C36H52ClN3O3S2 — CID 142444421

About (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one

(6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one (PubChem CID 142444421) has the molecular formula C36H52ClN3O3S2 and a molecular weight of 674.42 g/mol. Its IUPAC name is (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one.

Molecular Properties

• Compound Name: (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one
• PubChem CID: 142444421
• Molecular Formula: C36H52ClN3O3S2
• Molecular Weight: 674.42 g/mol
• Exact Mass: 673.31
• IUPAC Name: (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC(C)C(CC)C(CSN(C)C)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C36H52ClN3O3S2/c1-8-11-27-18-31(37)15-16-33(27)30-21-40-20-25(4)32(9-2)29(23-44-39(6)7)13-10-12-24(3)26(5)45(42)38-36(41)28-14-17-35(43-22-30)34(40)19-28/h10,13-19,24-26,29-30,32H,8-9,11-12,20-23H2,1-7H3,(H,38,41)/b13-10+
• InChIKey: SHHGKGGVAYJMNE-JLHYYAGUSA-N
• XLogP: 8.14
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.42
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one?

The IUPAC name of (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one (CID 142444421) is (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one.

What is the SMILES notation for (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one?

The canonical SMILES for (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC(C)C(CC)C(CSN(C)C)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one?

The InChIKey is SHHGKGGVAYJMNE-JLHYYAGUSA-N. The full InChI is InChI=1S/C36H52ClN3O3S2/c1-8-11-27-18-31(37)15-16-33(27)30-21-40-20-25(4)32(9-2)29(23-44-39(6)7)13-10-12-24(3)26(5)45(42)38-36(41)28-14-17-35(43-22-30)34(40)19-28/h10,13-19,24-26,29-30,32H,8-9,11-12,20-23H2,1-7H3,(H,38,41)/b13-10+.

What are the key properties of (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one?

(6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one has a molecular weight of 674.42 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-20-(4-chloro-2-propylphenyl)-5-(dimethylaminosulfanylmethyl)-4-ethyl-3,9,10-trimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-13-one is sourced from PubChem (CID 142444421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).