2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

C38H33N9O3S3 — CID 138667133

About 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138667133) has the molecular formula C38H33N9O3S3 and a molecular weight of 759.94 g/mol. Its IUPAC name is 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138667133
• Molecular Formula: C38H33N9O3S3
• Molecular Weight: 759.94 g/mol
• Exact Mass: 759.19
• IUPAC Name: 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1cc2c(s1)-c1sc(/C=C(/C#N)c3nc4ccccc4s3)cc1C2(C)C
• InChI: InChI=1S/C38H33N9O3S3/c1-38(2)25-15-24(14-23(17-39)35-44-27-6-4-5-7-28(27)52-35)51-31(25)32-26(38)16-29(53-32)47(3)12-13-49-37(48)41-18-21-8-10-22(11-9-21)19-50-34-30-33(43-20-42-30)45-36(40)46-34/h4-11,14-16,20H,12-13,18-19H2,1-3H3,(H,41,48)(H3,40,42,43,45,46)/b23-14-
• InChIKey: YEHIBYORVKJKBG-UCQKPKSFSA-N
• XLogP: 7.98
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.94
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The IUPAC name of 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (CID 138667133) is 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1cc2c(s1)-c1sc(/C=C(/C#N)c3nc4ccccc4s3)cc1C2(C)C.

What is the InChIKey of 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is YEHIBYORVKJKBG-UCQKPKSFSA-N. The full InChI is InChI=1S/C38H33N9O3S3/c1-38(2)25-15-24(14-23(17-39)35-44-27-6-4-5-7-28(27)52-35)51-31(25)32-26(38)16-29(53-32)47(3)12-13-49-37(48)41-18-21-8-10-22(11-9-21)19-50-34-30-33(43-20-42-30)45-36(40)46-34/h4-11,14-16,20H,12-13,18-19H2,1-3H3,(H,41,48)(H3,40,42,43,45,46)/b23-14-.

What are the key properties of 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 759.94 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138667133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).