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

C26H24FN3O3S — CID 3188020

IUPACN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C26H24FN3O3S/c1-33-19-12-6-16(7-13-19)25-24-20-4-2-3-5-21(20)34-26(24)30(23(32)14-28-25)15-22(31)29-18-10-8-17(27)9-11-18/h6-13H,2-5,14-15H2,1H3,(H,29,31)
InChIKeyKENBFVQXDLIQPW-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.60
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (PubChem CID 3188020) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
PubChem CID3188020
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C26H24FN3O3S/c1-33-19-12-6-16(7-13-19)25-24-20-4-2-3-5-21(20)34-26(24)30(23(32)14-28-25)15-22(31)29-18-10-8-17(27)9-11-18/h6-13H,2-5,14-15H2,1H3,(H,29,31)
InChIKeyKENBFVQXDLIQPW-UHFFFAOYSA-N
XLogP4.60
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (CID 3188020) is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is COc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The InChIKey is KENBFVQXDLIQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-33-19-12-6-16(7-13-19)25-24-20-4-2-3-5-21(20)34-26(24)30(23(32)14-28-25)15-22(31)29-18-10-8-17(27)9-11-18/h6-13H,2-5,14-15H2,1H3,(H,29,31).
What are the key properties of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide has a molecular weight of 477.56 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is sourced from PubChem (CID 3188020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).