5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid

C29H33F3N2O5S2 — CID 174207387

IUPAC5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(-c2cc3c(cc2OCC(F)(F)F)N(c2ccccc2)CC(C2CCCCC2)N(C)S3(O)O)sc1C(=O)O
InChIInChI=1S/C29H33F3N2O5S2/c1-18-13-25(40-27(18)28(35)36)21-14-26-22(15-24(21)39-17-29(30,31)32)34(20-11-7-4-8-12-20)16-23(33(2)41(26,37)38)19-9-5-3-6-10-19/h4,7-8,11-15,19,23,37-38H,3,5-6,9-10,16-17H2,1-2H3,(H,35,36)
InChIKeyGLLCHUVOTXSEBS-UHFFFAOYSA-N
MW610.72 g/mol
LogP8.42
Rot. Bonds6

About 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid

5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid (PubChem CID 174207387) has the molecular formula C29H33F3N2O5S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid
PubChem CID174207387
Molecular FormulaC29H33F3N2O5S2
Molecular Weight610.72 g/mol
Exact Mass610.18
IUPAC Name5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(-c2cc3c(cc2OCC(F)(F)F)N(c2ccccc2)CC(C2CCCCC2)N(C)S3(O)O)sc1C(=O)O
InChIInChI=1S/C29H33F3N2O5S2/c1-18-13-25(40-27(18)28(35)36)21-14-26-22(15-24(21)39-17-29(30,31)32)34(20-11-7-4-8-12-20)16-23(33(2)41(26,37)38)19-9-5-3-6-10-19/h4,7-8,11-15,19,23,37-38H,3,5-6,9-10,16-17H2,1-2H3,(H,35,36)
InChIKeyGLLCHUVOTXSEBS-UHFFFAOYSA-N
XLogP8.42
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate
CID 170964340
5-[(3R)-7-cyclobutyloxy-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid
CID 170963763
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
3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride
CID 170964325
5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 174212713
5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid
CID 170964206
5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 174211255
methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate
CID 170963577
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid
CID 170963521
(3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450701
5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963608
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylfuran-2-carboxylic acid
CID 171450600

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid (CID 174207387) is 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid is Cc1cc(-c2cc3c(cc2OCC(F)(F)F)N(c2ccccc2)CC(C2CCCCC2)N(C)S3(O)O)sc1C(=O)O.
What is the InChIKey of 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is GLLCHUVOTXSEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O5S2/c1-18-13-25(40-27(18)28(35)36)21-14-26-22(15-24(21)39-17-29(30,31)32)34(20-11-7-4-8-12-20)16-23(33(2)41(26,37)38)19-9-5-3-6-10-19/h4,7-8,11-15,19,23,37-38H,3,5-6,9-10,16-17H2,1-2H3,(H,35,36).
What are the key properties of 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid?
5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 610.72 g/mol, XLogP of 8.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 174207387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).