2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

C34H29N9O3S2 — CID 138667211

About 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138667211) has the molecular formula C34H29N9O3S2 and a molecular weight of 675.80 g/mol. Its IUPAC name is 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138667211
• Molecular Formula: C34H29N9O3S2
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.18
• IUPAC Name: 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: N#C/C(=C\c1ccc2c(c1)SCCN2CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1nc2ccccc2s1
• InChI: InChI=1S/C34H29N9O3S2/c35-17-24(32-40-25-3-1-2-4-27(25)48-32)15-23-9-10-26-28(16-23)47-14-12-43(26)11-13-45-34(44)37-18-21-5-7-22(8-6-21)19-46-31-29-30(39-20-38-29)41-33(36)42-31/h1-10,15-16,20H,11-14,18-19H2,(H,37,44)(H3,36,38,39,41,42)/b24-15+
• InChIKey: BYYKCBVCFHQLLJ-BUVRLJJBSA-N
• XLogP: 6.03
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The IUPAC name of 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (CID 138667211) is 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is N#C/C(=C\c1ccc2c(c1)SCCN2CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1nc2ccccc2s1.

What is the InChIKey of 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is BYYKCBVCFHQLLJ-BUVRLJJBSA-N. The full InChI is InChI=1S/C34H29N9O3S2/c35-17-24(32-40-25-3-1-2-4-27(25)48-32)15-23-9-10-26-28(16-23)47-14-12-43(26)11-13-45-34(44)37-18-21-5-7-22(8-6-21)19-46-31-29-30(39-20-38-29)41-33(36)42-31/h1-10,15-16,20H,11-14,18-19H2,(H,37,44)(H3,36,38,39,41,42)/b24-15+.

What are the key properties of 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 675.80 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138667211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).