N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide

C22H18FN3O3S — CID 46344487

IUPACN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sccc32)cc1
InChIInChI=1S/C22H18FN3O3S/c1-29-17-8-2-14(3-9-17)21-18-10-11-30-22(18)26(20(28)12-24-21)13-19(27)25-16-6-4-15(23)5-7-16/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyJVUAVKNTDKSPPB-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.72
Rot. Bonds5

About N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide

N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide (PubChem CID 46344487) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide
PubChem CID46344487
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sccc32)cc1
InChIInChI=1S/C22H18FN3O3S/c1-29-17-8-2-14(3-9-17)21-18-10-11-30-22(18)26(20(28)12-24-21)13-19(27)25-16-6-4-15(23)5-7-16/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyJVUAVKNTDKSPPB-UHFFFAOYSA-N
XLogP3.72
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide (CID 46344487) is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide is COc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sccc32)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
The InChIKey is JVUAVKNTDKSPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-29-17-8-2-14(3-9-17)21-18-10-11-30-22(18)26(20(28)12-24-21)13-19(27)25-16-6-4-15(23)5-7-16/h2-11H,12-13H2,1H3,(H,25,27).
What are the key properties of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 3.72, 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-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide is sourced from PubChem (CID 46344487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).