2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide

C28H20Cl2F3N5O3S — CID 166043599

IUPAC2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3C(=O)c4sc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C28H20Cl2F3N5O3S/c1-14-8-23(35-12-18(14)28(31,32)33)37-25(39)17-6-5-15(9-19(17)29)13-38-21(10-16-4-2-3-7-34-16)26(40)36-20-11-22(30)42-24(20)27(38)41/h2-9,11-12,21H,10,13H2,1H3,(H,36,40)(H,35,37,39)
InChIKeyDVNLWFVTKNRNOY-UHFFFAOYSA-N
MW634.47 g/mol
LogP6.63
Rot. Bonds6

About 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 166043599) has the molecular formula C28H20Cl2F3N5O3S and a molecular weight of 634.47 g/mol. Its IUPAC name is 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID166043599
Molecular FormulaC28H20Cl2F3N5O3S
Molecular Weight634.47 g/mol
Exact Mass633.06
IUPAC Name2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3C(=O)c4sc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C28H20Cl2F3N5O3S/c1-14-8-23(35-12-18(14)28(31,32)33)37-25(39)17-6-5-15(9-19(17)29)13-38-21(10-16-4-2-3-7-34-16)26(40)36-20-11-22(30)42-24(20)27(38)41/h2-9,11-12,21H,10,13H2,1H3,(H,36,40)(H,35,37,39)
InChIKeyDVNLWFVTKNRNOY-UHFFFAOYSA-N
XLogP6.63
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 166043599) is 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1cc(NC(=O)c2ccc(CN3C(=O)c4sc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is DVNLWFVTKNRNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N5O3S/c1-14-8-23(35-12-18(14)28(31,32)33)37-25(39)17-6-5-15(9-19(17)29)13-38-21(10-16-4-2-3-7-34-16)26(40)36-20-11-22(30)42-24(20)27(38)41/h2-9,11-12,21H,10,13H2,1H3,(H,36,40)(H,35,37,39).
What are the key properties of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 634.47 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 166043599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).