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

C27H29ClN2O5S — CID 171450600

IUPAC5-[(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
SMILESCc1cc(-c2cc3c(cc2Cl)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)oc1C(=O)O
InChIInChI=1S/C27H29ClN2O5S/c1-17-13-24(35-26(17)27(31)32)20-14-25-22(15-21(20)28)30(19-11-7-4-8-12-19)16-23(29(2)36(25,33)34)18-9-5-3-6-10-18/h4,7-8,11-15,18,23H,3,5-6,9-10,16H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyCPKBERBYZYLCIV-QHCPKHFHSA-N
MW529.06 g/mol
LogP6.33
Rot. Bonds4

About 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

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 (PubChem CID 171450600) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID171450600
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name5-[(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
SMILESCc1cc(-c2cc3c(cc2Cl)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)oc1C(=O)O
InChIInChI=1S/C27H29ClN2O5S/c1-17-13-24(35-26(17)27(31)32)20-14-25-22(15-21(20)28)30(19-11-7-4-8-12-19)16-23(29(2)36(25,33)34)18-9-5-3-6-10-18/h4,7-8,11-15,18,23H,3,5-6,9-10,16H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyCPKBERBYZYLCIV-QHCPKHFHSA-N
XLogP6.33
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cc3c(cc2Cl)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)oc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is CPKBERBYZYLCIV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-17-13-24(35-26(17)27(31)32)20-14-25-22(15-21(20)28)30(19-11-7-4-8-12-19)16-23(29(2)36(25,33)34)18-9-5-3-6-10-18/h4,7-8,11-15,18,23H,3,5-6,9-10,16H2,1-2H3,(H,31,32)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 529.06 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171450600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).