2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide

C23H20FN3O2S — CID 20956279

IUPAC2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(F)cc1)=NCC(=O)N2CC(=O)Nc1ccccc1
InChIInChI=1S/C23H20FN3O2S/c1-14-15(2)30-23-21(14)22(16-8-10-17(24)11-9-16)25-12-20(29)27(23)13-19(28)26-18-6-4-3-5-7-18/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeySWOHEWHPOXWRPZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.33
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide

2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide (PubChem CID 20956279) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide
PubChem CID20956279
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(F)cc1)=NCC(=O)N2CC(=O)Nc1ccccc1
InChIInChI=1S/C23H20FN3O2S/c1-14-15(2)30-23-21(14)22(16-8-10-17(24)11-9-16)25-12-20(29)27(23)13-19(28)26-18-6-4-3-5-7-18/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeySWOHEWHPOXWRPZ-UHFFFAOYSA-N
XLogP4.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[5-(2-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
CID 20956315
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
1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3742449
2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3187973
2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
CID 3187968
2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 68546793
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]-N-(2-methylphenyl)acetamide;2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)-N-phenylacetamide
CID 160593756
methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
CID 3742037
N-(2,3-dimethylphenyl)-2-(2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide
CID 4231093
ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid
CID 21442718

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide (CID 20956279) is 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide is Cc1sc2c(c1C)C(c1ccc(F)cc1)=NCC(=O)N2CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide?
The InChIKey is SWOHEWHPOXWRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-14-15(2)30-23-21(14)22(16-8-10-17(24)11-9-16)25-12-20(29)27(23)13-19(28)26-18-6-4-3-5-7-18/h3-11H,12-13H2,1-2H3,(H,26,28).
What are the key properties of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide?
2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide has a molecular weight of 421.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 20956279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).