5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid

C33H33FN2O5S2 — CID 171450714

About 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid

5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 171450714) has the molecular formula C33H33FN2O5S2 and a molecular weight of 620.77 g/mol. Its IUPAC name is 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid
• PubChem CID: 171450714
• Molecular Formula: C33H33FN2O5S2
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.18
• IUPAC Name: 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid
• SMILES: CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(OCc3ccccc3)c(-c3cc(F)c(C(=O)O)s3)cc2S1(=O)=O
• InChI: InChI=1S/C33H33FN2O5S2/c1-35-28(23-13-7-3-8-14-23)20-36(24-15-9-4-10-16-24)27-19-29(41-21-22-11-5-2-6-12-22)25(17-31(27)43(35,39)40)30-18-26(34)32(42-30)33(37)38/h2,4-6,9-12,15-19,23,28H,3,7-8,13-14,20-21H2,1H3,(H,37,38)/t28-/m0/s1
• InChIKey: NZASRYDVHGJGKX-NDEPHWFRSA-N
• XLogP: 7.55
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

The IUPAC name of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid (CID 171450714) is 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(OCc3ccccc3)c(-c3cc(F)c(C(=O)O)s3)cc2S1(=O)=O.

What is the InChIKey of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

The InChIKey is NZASRYDVHGJGKX-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33FN2O5S2/c1-35-28(23-13-7-3-8-14-23)20-36(24-15-9-4-10-16-24)27-19-29(41-21-22-11-5-2-6-12-22)25(17-31(27)43(35,39)40)30-18-26(34)32(42-30)33(37)38/h2,4-6,9-12,15-19,23,28H,3,7-8,13-14,20-21H2,1H3,(H,37,38)/t28-/m0/s1.

What are the key properties of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 620.77 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 171450714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).