3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid

C25H33ClN2O4S — CID 174207182

IUPAC3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid
SMILESCC(C)CC1CN(C2CCCC2)c2cc(Cl)c(-c3cccc(C(=O)O)c3)cc2S(O)(O)N1C
InChIInChI=1S/C25H33ClN2O4S/c1-16(2)11-20-15-28(19-9-4-5-10-19)23-14-22(26)21(13-24(23)33(31,32)27(20)3)17-7-6-8-18(12-17)25(29)30/h6-8,12-14,16,19-20,31-32H,4-5,9-11,15H2,1-3H3,(H,29,30)
InChIKeyARJQXAGDESAGPK-UHFFFAOYSA-N
MW493.07 g/mol
LogP6.84
Rot. Bonds5

About 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid

3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid (PubChem CID 174207182) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid
PubChem CID174207182
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid
SMILESCC(C)CC1CN(C2CCCC2)c2cc(Cl)c(-c3cccc(C(=O)O)c3)cc2S(O)(O)N1C
InChIInChI=1S/C25H33ClN2O4S/c1-16(2)11-20-15-28(19-9-4-5-10-19)23-14-22(26)21(13-24(23)33(31,32)27(20)3)17-7-6-8-18(12-17)25(29)30/h6-8,12-14,16,19-20,31-32H,4-5,9-11,15H2,1-3H3,(H,29,30)
InChIKeyARJQXAGDESAGPK-UHFFFAOYSA-N
XLogP6.84
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid?
The IUPAC name of 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid (CID 174207182) is 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid.
What is the SMILES notation for 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid?
The canonical SMILES for 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid is CC(C)CC1CN(C2CCCC2)c2cc(Cl)c(-c3cccc(C(=O)O)c3)cc2S(O)(O)N1C.
What is the InChIKey of 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid?
The InChIKey is ARJQXAGDESAGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-16(2)11-20-15-28(19-9-4-5-10-19)23-14-22(26)21(13-24(23)33(31,32)27(20)3)17-7-6-8-18(12-17)25(29)30/h6-8,12-14,16,19-20,31-32H,4-5,9-11,15H2,1-3H3,(H,29,30).
What are the key properties of 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid?
3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid has a molecular weight of 493.07 g/mol, XLogP of 6.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-cyclopentyl-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]benzoic acid is sourced from PubChem (CID 174207182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).