5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C23H20F3N3O2S2 — CID 46690125

About 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 46690125) has the molecular formula C23H20F3N3O2S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 46690125
• Molecular Formula: C23H20F3N3O2S2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.09
• IUPAC Name: 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: O=C1CC(C(F)(F)F)N(C(=O)CN2CCc3sccc3C2c2cccs2)c2ccccc2N1
• InChI: InChI=1S/C23H20F3N3O2S2/c24-23(25,26)19-12-20(30)27-15-4-1-2-5-16(15)29(19)21(31)13-28-9-7-17-14(8-11-33-17)22(28)18-6-3-10-32-18/h1-6,8,10-11,19,22H,7,9,12-13H2,(H,27,30)
• InChIKey: BMRVRIDQTISNSP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 46690125) is 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CC(C(F)(F)F)N(C(=O)CN2CCc3sccc3C2c2cccs2)c2ccccc2N1.

What is the InChIKey of 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is BMRVRIDQTISNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S2/c24-23(25,26)19-12-20(30)27-15-4-1-2-5-16(15)29(19)21(31)13-28-9-7-17-14(8-11-33-17)22(28)18-6-3-10-32-18/h1-6,8,10-11,19,22H,7,9,12-13H2,(H,27,30).

What are the key properties of 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 491.56 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 46690125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).