2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate

C36H29N7O4S2 — CID 138667186

IUPAC2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc2c(c1)sc1cc(/C=C(/C#N)c3nc4ccccc4o3)sc12
InChIInChI=1S/C36H29N7O4S2/c1-43(14-15-45-36(44)40-20-22-6-8-23(9-7-22)21-46-35-39-13-12-32(38)42-35)25-10-11-27-30(17-25)49-31-18-26(48-33(27)31)16-24(19-37)34-41-28-4-2-3-5-29(28)47-34/h2-13,16-18H,14-15,20-21H2,1H3,(H,40,44)(H2,38,39,42)/b24-16-
InChIKeyHRCDTMJEGPKGCL-JLPGSUDCSA-N
MW687.81 g/mol
LogP7.64
Rot. Bonds11

About 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate

2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138667186) has the molecular formula C36H29N7O4S2 and a molecular weight of 687.81 g/mol. Its IUPAC name is 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
PubChem CID138667186
Molecular FormulaC36H29N7O4S2
Molecular Weight687.81 g/mol
Exact Mass687.17
IUPAC Name2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc2c(c1)sc1cc(/C=C(/C#N)c3nc4ccccc4o3)sc12
InChIInChI=1S/C36H29N7O4S2/c1-43(14-15-45-36(44)40-20-22-6-8-23(9-7-22)21-46-35-39-13-12-32(38)42-35)25-10-11-27-30(17-25)49-31-18-26(48-33(27)31)16-24(19-37)34-41-28-4-2-3-5-29(28)47-34/h2-13,16-18H,14-15,20-21H2,1H3,(H,40,44)(H2,38,39,42)/b24-16-
InChIKeyHRCDTMJEGPKGCL-JLPGSUDCSA-N
XLogP7.64
TPSA152.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
The IUPAC name of 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (CID 138667186) is 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc2c(c1)sc1cc(/C=C(/C#N)c3nc4ccccc4o3)sc12.
What is the InChIKey of 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
The InChIKey is HRCDTMJEGPKGCL-JLPGSUDCSA-N. The full InChI is InChI=1S/C36H29N7O4S2/c1-43(14-15-45-36(44)40-20-22-6-8-23(9-7-22)21-46-35-39-13-12-32(38)42-35)25-10-11-27-30(17-25)49-31-18-26(48-33(27)31)16-24(19-37)34-41-28-4-2-3-5-29(28)47-34/h2-13,16-18H,14-15,20-21H2,1H3,(H,40,44)(H2,38,39,42)/b24-16-.
What are the key properties of 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 687.81 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b][1]benzothiol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138667186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).