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

C31H36N2O5S2 — CID 170963763

IUPAC5-[(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
SMILESCc1cc(-c2cc3c(cc2OC2CCC2)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)sc1C(=O)O
InChIInChI=1S/C31H36N2O5S2/c1-20-16-28(39-30(20)31(34)35)24-17-29-25(18-27(24)38-23-14-9-15-23)33(22-12-7-4-8-13-22)19-26(32(2)40(29,36)37)21-10-5-3-6-11-21/h4,7-8,12-13,16-18,21,23,26H,3,5-6,9-11,14-15,19H2,1-2H3,(H,34,35)/t26-/m0/s1
InChIKeyPNEXQUPBUFXGAX-SANMLTNESA-N
MW580.77 g/mol
LogP7.07
Rot. Bonds6

About 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

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 (PubChem CID 170963763) has the molecular formula C31H36N2O5S2 and a molecular weight of 580.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID170963763
Molecular FormulaC31H36N2O5S2
Molecular Weight580.77 g/mol
Exact Mass580.21
IUPAC Name5-[(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
SMILESCc1cc(-c2cc3c(cc2OC2CCC2)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)sc1C(=O)O
InChIInChI=1S/C31H36N2O5S2/c1-20-16-28(39-30(20)31(34)35)24-17-29-25(18-27(24)38-23-14-9-15-23)33(22-12-7-4-8-13-22)19-26(32(2)40(29,36)37)21-10-5-3-6-11-21/h4,7-8,12-13,16-18,21,23,26H,3,5-6,9-11,14-15,19H2,1-2H3,(H,34,35)/t26-/m0/s1
InChIKeyPNEXQUPBUFXGAX-SANMLTNESA-N
XLogP7.07
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cc3c(cc2OC2CCC2)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)sc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is PNEXQUPBUFXGAX-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N2O5S2/c1-20-16-28(39-30(20)31(34)35)24-17-29-25(18-27(24)38-23-14-9-15-23)33(22-12-7-4-8-13-22)19-26(32(2)40(29,36)37)21-10-5-3-6-11-21/h4,7-8,12-13,16-18,21,23,26H,3,5-6,9-11,14-15,19H2,1-2H3,(H,34,35)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.77 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170963763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).