methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate

C22H28N2O7S — CID 11134392

IUPACmethyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate
SMILESCCOc1cc(OCC)cc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)OC)S3(=O)=O)c1
InChIInChI=1S/C22H28N2O7S/c1-5-29-17-11-18(30-6-2)13-19(12-17)31-16-7-8-21-20(14-16)23-9-10-24(32(21,26)27)15(3)22(25)28-4/h7-8,11-15,23H,5-6,9-10H2,1-4H3/t15-/m1/s1
InChIKeyGPUXXOYIASWBSH-OAHLLOKOSA-N
MW464.54 g/mol
LogP3.25
Rot. Bonds8

About methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate

methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate (PubChem CID 11134392) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate
PubChem CID11134392
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Namemethyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate
SMILESCCOc1cc(OCC)cc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)OC)S3(=O)=O)c1
InChIInChI=1S/C22H28N2O7S/c1-5-29-17-11-18(30-6-2)13-19(12-17)31-16-7-8-21-20(14-16)23-9-10-24(32(21,26)27)15(3)22(25)28-4/h7-8,11-15,23H,5-6,9-10H2,1-4H3/t15-/m1/s1
InChIKeyGPUXXOYIASWBSH-OAHLLOKOSA-N
XLogP3.25
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide
CID 10917417
1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
CID 117015658
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
4-(3-amino-5-ethoxyphenoxy)benzamide
CID 80748930
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 117015608
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
N-[1-[6-(3-ethoxyphenoxy)naphthalen-2-yl]ethyl]acetamide
CID 68759728
methyl 2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 952254
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
methyl 2-amino-2-(3-ethoxyphenyl)acetate
CID 60874468

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate (CID 11134392) is methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate is CCOc1cc(OCC)cc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)OC)S3(=O)=O)c1.
What is the InChIKey of methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate?
The InChIKey is GPUXXOYIASWBSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-5-29-17-11-18(30-6-2)13-19(12-17)31-16-7-8-21-20(14-16)23-9-10-24(32(21,26)27)15(3)22(25)28-4/h7-8,11-15,23H,5-6,9-10H2,1-4H3/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate?
methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate has a molecular weight of 464.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[7-(3,5-diethoxyphenoxy)-1,1-dioxo-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]propanoate is sourced from PubChem (CID 11134392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).