methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate

C16H23NO4S — CID 129398957

IUPACmethyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate
SMILESCCCC[C@H](C(=O)OC)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C16H23NO4S/c1-3-4-8-14(16(18)21-2)17-10-11-22(19,20)15-9-6-5-7-13(15)12-17/h5-7,9,14H,3-4,8,10-12H2,1-2H3/t14-/m1/s1
InChIKeyGZGSMPYFBWRMKV-CQSZACIVSA-N
MW325.43 g/mol
LogP2.01
Rot. Bonds5

About methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate

methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate (PubChem CID 129398957) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate
PubChem CID129398957
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate
SMILESCCCC[C@H](C(=O)OC)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C16H23NO4S/c1-3-4-8-14(16(18)21-2)17-10-11-22(19,20)15-9-6-5-7-13(15)12-17/h5-7,9,14H,3-4,8,10-12H2,1-2H3/t14-/m1/s1
InChIKeyGZGSMPYFBWRMKV-CQSZACIVSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate?
The IUPAC name of methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate (CID 129398957) is methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate.
What is the SMILES notation for methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate?
The canonical SMILES for methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate is CCCC[C@H](C(=O)OC)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate?
The InChIKey is GZGSMPYFBWRMKV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-4-8-14(16(18)21-2)17-10-11-22(19,20)15-9-6-5-7-13(15)12-17/h5-7,9,14H,3-4,8,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate?
methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate has a molecular weight of 325.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate is sourced from PubChem (CID 129398957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).