2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide

C25H21ClFN3O2S — CID 4082000

IUPAC2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)CN=C(c2ccccc2Cl)c2c1sc1c2CCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H21ClFN3O2S/c26-19-7-3-1-5-17(19)24-23-18-6-2-4-8-20(18)33-25(23)30(22(32)13-28-24)14-21(31)29-16-11-9-15(27)10-12-16/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,29,31)
InChIKeyKBOAOVNTLAAOCL-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.24
Rot. Bonds4

About 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide

2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 4082000) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID4082000
Molecular FormulaC25H21ClFN3O2S
Molecular Weight481.98 g/mol
Exact Mass481.10
IUPAC Name2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)CN=C(c2ccccc2Cl)c2c1sc1c2CCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H21ClFN3O2S/c26-19-7-3-1-5-17(19)24-23-18-6-2-4-8-20(18)33-25(23)30(22(32)13-28-24)14-21(31)29-16-11-9-15(27)10-12-16/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,29,31)
InChIKeyKBOAOVNTLAAOCL-UHFFFAOYSA-N
XLogP5.24
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide (CID 4082000) is 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2c1sc1c2CCCC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is KBOAOVNTLAAOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c26-19-7-3-1-5-17(19)24-23-18-6-2-4-8-20(18)33-25(23)30(22(32)13-28-24)14-21(31)29-16-11-9-15(27)10-12-16/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,29,31).
What are the key properties of 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 481.98 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4082000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).