5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

C27H25ClFN3O5S — CID 171450566

About 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (PubChem CID 171450566) has the molecular formula C27H25ClFN3O5S and a molecular weight of 558.03 g/mol. Its IUPAC name is 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• PubChem CID: 171450566
• Molecular Formula: C27H25ClFN3O5S
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.12
• IUPAC Name: 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• SMILES: CN1[C@H](CN2CCCC2=O)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O
• InChI: InChI=1S/C27H25ClFN3O5S/c1-30-19(15-31-11-5-8-26(31)33)16-32(18-6-3-2-4-7-18)24-14-22(28)20(13-25(24)38(30,36)37)17-9-10-23(29)21(12-17)27(34)35/h2-4,6-7,9-10,12-14,19H,5,8,11,15-16H2,1H3,(H,34,35)/t19-/m1/s1
• InChIKey: DGIIBUFYTHZARK-LJQANCHMSA-N
• XLogP: 4.61
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (CID 171450566) is 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is CN1[C@H](CN2CCCC2=O)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O.

What is the InChIKey of 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The InChIKey is DGIIBUFYTHZARK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25ClFN3O5S/c1-30-19(15-31-11-5-8-26(31)33)16-32(18-6-3-2-4-7-18)24-14-22(28)20(13-25(24)38(30,36)37)17-9-10-23(29)21(12-17)27(34)35/h2-4,6-7,9-10,12-14,19H,5,8,11,15-16H2,1H3,(H,34,35)/t19-/m1/s1.

What are the key properties of 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 558.03 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 171450566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).